Molecule SMILES: CC1C(O)C1C1CCO1
Rotational constants A, B, C (GHz): 2.7516, 1.23819, 1.19489
Dipole moment mu (Debye): 2.9003
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1186.7958
Zero-point vibrational energy (Hartree): 0.182652
Internal energy at 0 K (Hartree): -424.188124
Internal energy at 298.15 K (Hartree): -424.179009
Enthalpy at 298.15 K (Hartree): -424.178065
Free energy at 298.15 K (Hartree): -424.222538
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1963.0276195741
Atomization energy at 298.15 K (kcal/mol): -1975.971875226
Atomization enthalpy at 298.15 K (kcal/mol): -1987.826775254
Atomization free energy at 298.15 K (kcal/mol): -1821.740830679