Molecule SMILES: CCC(CC1CO1)C=O
Rotational constants A, B, C (GHz): 3.05138, 0.924, 0.75484
Dipole moment mu (Debye): 4.1405
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1546.3365
Zero-point vibrational energy (Hartree): 0.17963
Internal energy at 0 K (Hartree): -424.21638
Internal energy at 298.15 K (Hartree): -424.206085
Enthalpy at 298.15 K (Hartree): -424.20514
Free energy at 298.15 K (Hartree): -424.252975
Heat capacity at 298.15 K (cal/mol K): 36.032
Atomization energy at 0 K (kcal/mol): -1980.7585138781
Atomization energy at 298.15 K (kcal/mol): -1992.9623089101
Atomization enthalpy at 298.15 K (kcal/mol): -2004.816581429
Atomization free energy at 298.15 K (kcal/mol): -1840.8403221121