Molecule SMILES: COC1(CC=CC1)C=O
Rotational constants A, B, C (GHz): 2.26868, 1.48848, 1.23972
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1115.7086
Zero-point vibrational energy (Hartree): 0.157474
Internal energy at 0 K (Hartree): -423.033148
Internal energy at 298.15 K (Hartree): -423.024093
Enthalpy at 298.15 K (Hartree): -423.023149
Free energy at 298.15 K (Hartree): -423.067427
Heat capacity at 298.15 K (cal/mol K): 33.108
Atomization energy at 0 K (kcal/mol): -1866.1214047041
Atomization energy at 298.15 K (kcal/mol): -1877.3262054081
Atomization enthalpy at 298.15 K (kcal/mol): -1887.995113426
Atomization free energy at 298.15 K (kcal/mol): -1738.120863866