Molecule SMILES: COC1CCCC1C=O
Rotational constants A, B, C (GHz): 2.00717, 1.44892, 0.97298
Dipole moment mu (Debye): 3.3547
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1281.3913
Zero-point vibrational energy (Hartree): 0.18205
Internal energy at 0 K (Hartree): -424.240488
Internal energy at 298.15 K (Hartree): -424.230901
Enthalpy at 298.15 K (Hartree): -424.229956
Free energy at 298.15 K (Hartree): -424.276465
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1995.8865008501
Atomization energy at 298.15 K (kcal/mol): -2008.5345722541
Atomization enthalpy at 298.15 K (kcal/mol): -2020.388844773
Atomization free energy at 298.15 K (kcal/mol): -1855.580508522