Molecule SMILES: OC1CCCC1(O)C=O
Rotational constants A, B, C (GHz): 2.11198, 1.57358, 1.30147
Dipole moment mu (Debye): 2.9362
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1075.321
Zero-point vibrational energy (Hartree): 0.158536
Internal energy at 0 K (Hartree): -460.182773
Internal energy at 298.15 K (Hartree): -460.173903
Enthalpy at 298.15 K (Hartree): -460.172958
Free energy at 298.15 K (Hartree): -460.216568
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1823.3365860661
Atomization energy at 298.15 K (kcal/mol): -1834.656848426
Atomization enthalpy at 298.15 K (kcal/mol): -1845.325128935
Atomization free energy at 298.15 K (kcal/mol): -1694.7763072