Molecule SMILES: OC1CC1OCCC=O
Rotational constants A, B, C (GHz): 4.13219, 0.68333, 0.63956
Dipole moment mu (Debye): 2.6081
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1734.4184
Zero-point vibrational energy (Hartree): 0.155801
Internal energy at 0 K (Hartree): -460.133796
Internal energy at 298.15 K (Hartree): -460.123827
Enthalpy at 298.15 K (Hartree): -460.122883
Free energy at 298.15 K (Hartree): -460.170567
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1792.6030777731
Atomization energy at 298.15 K (kcal/mol): -1803.233707742
Atomization enthalpy at 298.15 K (kcal/mol): -1813.90261576
Atomization free energy at 298.15 K (kcal/mol): -1665.910265691