Molecule SMILES: OC1CN2C(CC12)C=O
Rotational constants A, B, C (GHz): 4.21899, 1.0604, 0.95341
Dipole moment mu (Debye): 4.077
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1229.6324
Zero-point vibrational energy (Hartree): 0.146933
Internal energy at 0 K (Hartree): -439.037888
Internal energy at 298.15 K (Hartree): -439.029508
Enthalpy at 298.15 K (Hartree): -439.028564
Free energy at 298.15 K (Hartree): -439.071699
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1720.4916260201
Atomization energy at 298.15 K (kcal/mol): -1731.2308150461
Atomization enthalpy at 298.15 K (kcal/mol): -1741.306727059
Atomization free energy at 298.15 K (kcal/mol): -1598.574784937