Molecule SMILES: OC1(CN2CC12)C=O
Rotational constants A, B, C (GHz): 4.59329, 1.61299, 1.49094
Dipole moment mu (Debye): 0.8581
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 858.5176
Zero-point vibrational energy (Hartree): 0.118227
Internal energy at 0 K (Hartree): -399.755077
Internal energy at 298.15 K (Hartree): -399.748021
Enthalpy at 298.15 K (Hartree): -399.747077
Free energy at 298.15 K (Hartree): -399.786312
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1447.2158490831
Atomization energy at 298.15 K (kcal/mol): -1456.119574284
Atomization enthalpy at 298.15 K (kcal/mol): -1464.417125791
Atomization free energy at 298.15 K (kcal/mol): -1346.180624993