Molecule SMILES: CC1(C)CCC(O1)C=O
Rotational constants A, B, C (GHz): 3.10718, 1.12279, 1.04918
Dipole moment mu (Debye): 2.3356
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1257.1106
Zero-point vibrational energy (Hartree): 0.180551
Internal energy at 0 K (Hartree): -424.256304
Internal energy at 298.15 K (Hartree): -424.246812
Enthalpy at 298.15 K (Hartree): -424.245868
Free energy at 298.15 K (Hartree): -424.291
Heat capacity at 298.15 K (cal/mol K): 35.472
Atomization energy at 0 K (kcal/mol): -2005.8111831941
Atomization energy at 298.15 K (kcal/mol): -2018.5188679531
Atomization enthalpy at 298.15 K (kcal/mol): -2030.373767981
Atomization free energy at 298.15 K (kcal/mol): -1864.7013518371