Molecule SMILES: COC(=O)CCCO
Rotational constants A, B, C (GHz): 7.89773, 0.73183, 0.68105
Dipole moment mu (Debye): 2.8751
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1612.8018
Zero-point vibrational energy (Hartree): 0.151366
Internal energy at 0 K (Hartree): -422.10673
Internal energy at 298.15 K (Hartree): -422.096838
Enthalpy at 298.15 K (Hartree): -422.095894
Free energy at 298.15 K (Hartree): -422.143015
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1679.4669701271
Atomization energy at 298.15 K (kcal/mol): -1689.256738036
Atomization enthalpy at 298.15 K (kcal/mol): -1699.333277558
Atomization free energy at 298.15 K (kcal/mol): -1561.596307076