Molecule SMILES: COC(=O)C(C)CCO
Rotational constants A, B, C (GHz): 2.63354, 0.83033, 0.68292
Dipole moment mu (Debye): 2.1147
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1687.9869
Zero-point vibrational energy (Hartree): 0.179611
Internal energy at 0 K (Hartree): -461.394404
Internal energy at 298.15 K (Hartree): -461.383117
Enthalpy at 298.15 K (Hartree): -461.382173
Free energy at 298.15 K (Hartree): -461.432469
Heat capacity at 298.15 K (cal/mol K): 38.296
Atomization energy at 0 K (kcal/mol): -1955.7943233311
Atomization energy at 298.15 K (kcal/mol): -1967.375001926
Atomization enthalpy at 298.15 K (kcal/mol): -1979.229901954
Atomization free energy at 298.15 K (kcal/mol): -1816.542546123