Molecule SMILES: OC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 3.04301, 1.94261, 1.53982
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 892.1353
Zero-point vibrational energy (Hartree): 0.153047
Internal energy at 0 K (Hartree): -384.901625
Internal energy at 298.15 K (Hartree): -384.893778
Enthalpy at 298.15 K (Hartree): -384.892834
Free energy at 298.15 K (Hartree): -384.933693
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1687.4375894451
Atomization energy at 298.15 K (kcal/mol): -1698.511240768
Atomization enthalpy at 298.15 K (kcal/mol): -1708.58778029
Atomization free energy at 298.15 K (kcal/mol): -1567.176744613