Molecule SMILES: CCOC1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.94136, 1.1289, 0.92284
Dipole moment mu (Debye): 2.2975
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1326.3262
Zero-point vibrational energy (Hartree): 0.157911
Internal energy at 0 K (Hartree): -423.008145
Internal energy at 298.15 K (Hartree): -422.999183
Enthalpy at 298.15 K (Hartree): -422.998239
Free energy at 298.15 K (Hartree): -423.042653
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1850.4317971771
Atomization energy at 298.15 K (kcal/mol): -1861.6949562181
Atomization enthalpy at 298.15 K (kcal/mol): -1872.363864236
Atomization free energy at 298.15 K (kcal/mol): -1722.5749559001