Molecule SMILES: CC(CCCO)C1CO1
Rotational constants A, B, C (GHz): 3.60048, 0.6243, 0.55982
Dipole moment mu (Debye): 1.1234
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1995.1987
Zero-point vibrational energy (Hartree): 0.203452
Internal energy at 0 K (Hartree): -425.402468
Internal energy at 298.15 K (Hartree): -425.391534
Enthalpy at 298.15 K (Hartree): -425.39059
Free energy at 298.15 K (Hartree): -425.439708
Heat capacity at 298.15 K (cal/mol K): 38.58
Atomization energy at 0 K (kcal/mol): -2097.1877887561
Atomization energy at 298.15 K (kcal/mol): -2110.767711025
Atomization enthalpy at 298.15 K (kcal/mol): -2123.808603063
Atomization free energy at 298.15 K (kcal/mol): -1944.3033785231