Molecule SMILES: CC1(CO)CC1CO
Rotational constants A, B, C (GHz): 4.59262, 1.04428, 0.97304
Dipole moment mu (Debye): 1.8314
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1247.9902
Zero-point vibrational energy (Hartree): 0.17491
Internal energy at 0 K (Hartree): -386.115297
Internal energy at 298.15 K (Hartree): -386.105537
Enthalpy at 298.15 K (Hartree): -386.104593
Free energy at 298.15 K (Hartree): -386.149704
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1821.1760725791
Atomization energy at 298.15 K (kcal/mol): -1832.826404673
Atomization enthalpy at 298.15 K (kcal/mol): -1844.088936205
Atomization free energy at 298.15 K (kcal/mol): -1689.012009526