Molecule SMILES: CC1OC1C1(CO)CC1
Rotational constants A, B, C (GHz): 2.58199, 1.16479, 1.07185
Dipole moment mu (Debye): 0.5736
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1259.7216
Zero-point vibrational energy (Hartree): 0.180434
Internal energy at 0 K (Hartree): -424.185569
Internal energy at 298.15 K (Hartree): -424.175728
Enthalpy at 298.15 K (Hartree): -424.174784
Free energy at 298.15 K (Hartree): -424.220795
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -1961.4243340791
Atomization energy at 298.15 K (kcal/mol): -1973.9130181971
Atomization enthalpy at 298.15 K (kcal/mol): -1985.767918225
Atomization free energy at 298.15 K (kcal/mol): -1820.647082492