Molecule SMILES: CCCC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.19104, 0.75036, 0.70458
Dipole moment mu (Debye): 3.0909
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1695.2275
Zero-point vibrational energy (Hartree): 0.18049
Internal energy at 0 K (Hartree): -424.241475
Internal energy at 298.15 K (Hartree): -424.231563
Enthalpy at 298.15 K (Hartree): -424.230619
Free energy at 298.15 K (Hartree): -424.277217
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1996.5058522331
Atomization energy at 298.15 K (kcal/mol): -2008.949983212
Atomization enthalpy at 298.15 K (kcal/mol): -2020.80488324
Atomization free energy at 298.15 K (kcal/mol): -1856.05239529