Molecule SMILES: O=CC12CC(N1)C21CO1
Rotational constants A, B, C (GHz): 2.70166, 1.49686, 1.24109
Dipole moment mu (Debye): 2.3287
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1033.3229
Zero-point vibrational energy (Hartree): 0.123325
Internal energy at 0 K (Hartree): -437.782535
Internal energy at 298.15 K (Hartree): -437.774892
Enthalpy at 298.15 K (Hartree): -437.773948
Free energy at 298.15 K (Hartree): -437.815012
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1560.597940257
Atomization energy at 298.15 K (kcal/mol): -1570.022497928
Atomization enthalpy at 298.15 K (kcal/mol): -1578.912417931
Atomization free energy at 298.15 K (kcal/mol): -1451.2149639401