Molecule SMILES: C1C(CO1)CCCC=O
Rotational constants A, B, C (GHz): 6.34601, 0.51666, 0.49874
Dipole moment mu (Debye): 1.0168
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 2139.1082
Zero-point vibrational energy (Hartree): 0.180841
Internal energy at 0 K (Hartree): -424.213521
Internal energy at 298.15 K (Hartree): -424.203497
Enthalpy at 298.15 K (Hartree): -424.202552
Free energy at 298.15 K (Hartree): -424.25108
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1978.9644656471
Atomization energy at 298.15 K (kcal/mol): -1991.3383156181
Atomization enthalpy at 298.15 K (kcal/mol): -2003.192588137
Atomization free energy at 298.15 K (kcal/mol): -1839.6511925571