Molecule SMILES: COC(C1CC1)C(C)=O
Rotational constants A, B, C (GHz): 1.95997, 1.35118, 0.97539
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1324.3971
Zero-point vibrational energy (Hartree): 0.179167
Internal energy at 0 K (Hartree): -424.219684
Internal energy at 298.15 K (Hartree): -424.209106
Enthalpy at 298.15 K (Hartree): -424.208162
Free energy at 298.15 K (Hartree): -424.256374
Heat capacity at 298.15 K (cal/mol K): 37.041
Atomization energy at 0 K (kcal/mol): -1982.831803614
Atomization energy at 298.15 K (kcal/mol): -1994.8580135991
Atomization enthalpy at 298.15 K (kcal/mol): -2006.712913627
Atomization free energy at 298.15 K (kcal/mol): -1842.973225203