Molecule SMILES: OC1C(O)C1(C)C1CC1
Rotational constants A, B, C (GHz): 2.95427, 1.08207, 1.00985
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1294.6477
Zero-point vibrational energy (Hartree): 0.180813
Internal energy at 0 K (Hartree): -424.183422
Internal energy at 298.15 K (Hartree): -424.17364
Enthalpy at 298.15 K (Hartree): -424.172696
Free energy at 298.15 K (Hartree): -424.218001
Heat capacity at 298.15 K (cal/mol K): 37.083
Atomization energy at 0 K (kcal/mol): -1960.0770722561
Atomization energy at 298.15 K (kcal/mol): -1972.602779405
Atomization enthalpy at 298.15 K (kcal/mol): -1984.457679433
Atomization free energy at 298.15 K (kcal/mol): -1818.893822346