Molecule SMILES: CCOC1CC1C(C)=O
Rotational constants A, B, C (GHz): 2.66336, 0.98816, 0.85749
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1482.9715
Zero-point vibrational energy (Hartree): 0.17919
Internal energy at 0 K (Hartree): -424.229216
Internal energy at 298.15 K (Hartree): -424.218771
Enthalpy at 298.15 K (Hartree): -424.217826
Free energy at 298.15 K (Hartree): -424.265944
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1988.8132194021
Atomization energy at 298.15 K (kcal/mol): -2000.9228880841
Atomization enthalpy at 298.15 K (kcal/mol): -2012.777160603
Atomization free energy at 298.15 K (kcal/mol): -1848.9784863331