Molecule SMILES: CC1C(O)C1CC1CO1
Rotational constants A, B, C (GHz): 3.31092, 0.87276, 0.81886
Dipole moment mu (Debye): 2.3188
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1501.8445
Zero-point vibrational energy (Hartree): 0.180859
Internal energy at 0 K (Hartree): -424.18374
Internal energy at 298.15 K (Hartree): -424.173885
Enthalpy at 298.15 K (Hartree): -424.17294
Free energy at 298.15 K (Hartree): -424.219423
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1960.2766201181
Atomization energy at 298.15 K (kcal/mol): -1972.75651911
Atomization enthalpy at 298.15 K (kcal/mol): -1984.610791629
Atomization free energy at 298.15 K (kcal/mol): -1819.786140144