Molecule SMILES: OC1(CN2CC1C2)C=O
Rotational constants A, B, C (GHz): 3.40906, 1.37781, 1.26244
Dipole moment mu (Debye): 1.8371
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1033.6619
Zero-point vibrational energy (Hartree): 0.148913
Internal energy at 0 K (Hartree): -439.054199
Internal energy at 298.15 K (Hartree): -439.046799
Enthalpy at 298.15 K (Hartree): -439.045854
Free energy at 298.15 K (Hartree): -439.085872
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1730.726925319
Atomization energy at 298.15 K (kcal/mol): -1742.0810731651
Atomization enthalpy at 298.15 K (kcal/mol): -1752.156357669
Atomization free energy at 298.15 K (kcal/mol): -1607.468469994