Molecule SMILES: OC1CN2CCC12C=O
Rotational constants A, B, C (GHz): 2.1541, 1.67774, 1.29336
Dipole moment mu (Debye): 1.6561
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1050.555
Zero-point vibrational energy (Hartree): 0.147016
Internal energy at 0 K (Hartree): -439.039998
Internal energy at 298.15 K (Hartree): -439.031567
Enthalpy at 298.15 K (Hartree): -439.030622
Free energy at 298.15 K (Hartree): -439.073511
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1721.8156700101
Atomization energy at 298.15 K (kcal/mol): -1732.522856077
Atomization enthalpy at 298.15 K (kcal/mol): -1742.598140581
Atomization free energy at 298.15 K (kcal/mol): -1599.711831245