Molecule SMILES: CC1(O)CCCOC1=O
Rotational constants A, B, C (GHz): 2.20965, 1.70459, 1.30209
Dipole moment mu (Debye): 3.8267
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1055.7243
Zero-point vibrational energy (Hartree): 0.159454
Internal energy at 0 K (Hartree): -460.210581
Internal energy at 298.15 K (Hartree): -460.201968
Enthalpy at 298.15 K (Hartree): -460.201024
Free energy at 298.15 K (Hartree): -460.243677
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1840.7863563381
Atomization energy at 298.15 K (kcal/mol): -1852.2678885111
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9367965291
Atomization free energy at 298.15 K (kcal/mol): -1711.787448681