Molecule SMILES: O=C1CC2(N1)C1CC2O1
Rotational constants A, B, C (GHz): 4.82644, 1.16863, 1.05482
Dipole moment mu (Debye): 3.2104
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1108.8589
Zero-point vibrational energy (Hartree): 0.124394
Internal energy at 0 K (Hartree): -437.832133
Internal energy at 298.15 K (Hartree): -437.825026
Enthalpy at 298.15 K (Hartree): -437.824082
Free energy at 298.15 K (Hartree): -437.863785
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1591.721131639
Atomization energy at 298.15 K (kcal/mol): -1601.482034134
Atomization enthalpy at 298.15 K (kcal/mol): -1610.371954137
Atomization free energy at 298.15 K (kcal/mol): -1481.8204603971