Molecule SMILES: CCC1OC(=O)C1C
Rotational constants A, B, C (GHz): 3.30253, 1.52421, 1.16288
Dipole moment mu (Debye): 4.1357
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1068.2517
Zero-point vibrational energy (Hartree): 0.153005
Internal energy at 0 K (Hartree): -384.981696
Internal energy at 298.15 K (Hartree): -384.973174
Enthalpy at 298.15 K (Hartree): -384.97223
Free energy at 298.15 K (Hartree): -385.014918
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1737.6828625841
Atomization energy at 298.15 K (kcal/mol): -1748.332945332
Atomization enthalpy at 298.15 K (kcal/mol): -1758.4094848541
Atomization free energy at 298.15 K (kcal/mol): -1618.146163138