Molecule SMILES: O=CC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.33572, 1.45276, 1.26801
Dipole moment mu (Debye): 2.9546
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1020.764
Zero-point vibrational energy (Hartree): 0.149491
Internal energy at 0 K (Hartree): -401.900603
Internal energy at 298.15 K (Hartree): -401.893512
Enthalpy at 298.15 K (Hartree): -401.892568
Free energy at 298.15 K (Hartree): -401.932341
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1771.0199057181
Atomization energy at 298.15 K (kcal/mol): -1782.568581354
Atomization enthalpy at 298.15 K (kcal/mol): -1792.644493367
Atomization free energy at 298.15 K (kcal/mol): -1648.05826215