Molecule SMILES: CCCC(=O)CC(C)O
Rotational constants A, B, C (GHz): 4.64273, 0.62846, 0.57135
Dipole moment mu (Debye): 3.3911
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2024.3034
Zero-point vibrational energy (Hartree): 0.202641
Internal energy at 0 K (Hartree): -425.462902
Internal energy at 298.15 K (Hartree): -425.451796
Enthalpy at 298.15 K (Hartree): -425.450852
Free energy at 298.15 K (Hartree): -425.500238
Heat capacity at 298.15 K (cal/mol K): 39.676
Atomization energy at 0 K (kcal/mol): -2135.1106676621
Atomization energy at 298.15 K (kcal/mol): -2148.582658383
Atomization enthalpy at 298.15 K (kcal/mol): -2161.623550421
Atomization free energy at 298.15 K (kcal/mol): -1982.2864982931