Molecule SMILES: OC1(CCC11CN1)C=O
Rotational constants A, B, C (GHz): 2.41358, 1.46905, 1.29241
Dipole moment mu (Debye): 1.3189
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1068.1584
Zero-point vibrational energy (Hartree): 0.146673
Internal energy at 0 K (Hartree): -439.055038
Internal energy at 298.15 K (Hartree): -439.046571
Enthalpy at 298.15 K (Hartree): -439.045626
Free energy at 298.15 K (Hartree): -439.088081
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1731.2534053701
Atomization energy at 298.15 K (kcal/mol): -1741.938001113
Atomization enthalpy at 298.15 K (kcal/mol): -1752.013285617
Atomization free energy at 298.15 K (kcal/mol): -1608.8546373751