Molecule SMILES: CCCC1CC(O1)C=O
Rotational constants A, B, C (GHz): 5.99689, 0.65569, 0.62565
Dipole moment mu (Debye): 2.1325
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1823.2454
Zero-point vibrational energy (Hartree): 0.180139
Internal energy at 0 K (Hartree): -424.22441
Internal energy at 298.15 K (Hartree): -424.214375
Enthalpy at 298.15 K (Hartree): -424.213431
Free energy at 298.15 K (Hartree): -424.261018
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1985.797411148
Atomization energy at 298.15 K (kcal/mol): -1998.1643585201
Atomization enthalpy at 298.15 K (kcal/mol): -2010.0192585481
Atomization free energy at 298.15 K (kcal/mol): -1845.8873769991