Molecule SMILES: CC(CCCO)OC=O
Rotational constants A, B, C (GHz): 2.24274, 0.7404, 0.5794
Dipole moment mu (Debye): 3.1539
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1892.0444
Zero-point vibrational energy (Hartree): 0.179503
Internal energy at 0 K (Hartree): -461.388039
Internal energy at 298.15 K (Hartree): -461.377051
Enthalpy at 298.15 K (Hartree): -461.376106
Free energy at 298.15 K (Hartree): -461.425898
Heat capacity at 298.15 K (cal/mol K): 37.708
Atomization energy at 0 K (kcal/mol): -1951.8002285461
Atomization energy at 298.15 K (kcal/mol): -1963.5685323321
Atomization enthalpy at 298.15 K (kcal/mol): -1975.4228048511
Atomization free energy at 298.15 K (kcal/mol): -1812.4191844841