Molecule SMILES: CN1C2CC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.53724, 1.58765, 1.33448
Dipole moment mu (Debye): 4.3556
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1031.0556
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -439.054511
Internal energy at 298.15 K (Hartree): -439.046624
Enthalpy at 298.15 K (Hartree): -439.04568
Free energy at 298.15 K (Hartree): -439.086665
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1730.922708127
Atomization energy at 298.15 K (kcal/mol): -1741.9712590901
Atomization enthalpy at 298.15 K (kcal/mol): -1752.047171103
Atomization free energy at 298.15 K (kcal/mol): -1607.966084631