Molecule SMILES: CC1(CCC1)C=O
Rotational constants A, B, C (GHz): 4.81693, 1.96089, 1.80862
Dipole moment mu (Debye): 2.7295
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 773.1958
Zero-point vibrational energy (Hartree): 0.147292
Internal energy at 0 K (Hartree): -309.723988
Internal energy at 298.15 K (Hartree): -309.716488
Enthalpy at 298.15 K (Hartree): -309.715543
Free energy at 298.15 K (Hartree): -309.755559
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1616.4926769231
Atomization energy at 298.15 K (kcal/mol): -1626.8955211251
Atomization enthalpy at 298.15 K (kcal/mol): -1636.379064642
Atomization free energy at 298.15 K (kcal/mol): -1505.303102195