Molecule SMILES: COC1(CCC=C1)C=O
Rotational constants A, B, C (GHz): 2.12156, 1.53353, 1.22263
Dipole moment mu (Debye): 1.9499
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1129.8407
Zero-point vibrational energy (Hartree): 0.157432
Internal energy at 0 K (Hartree): -423.032111
Internal energy at 298.15 K (Hartree): -423.022852
Enthalpy at 298.15 K (Hartree): -423.021907
Free energy at 298.15 K (Hartree): -423.066908
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1865.4706778711
Atomization energy at 298.15 K (kcal/mol): -1876.547466739
Atomization enthalpy at 298.15 K (kcal/mol): -1887.215747248
Atomization free energy at 298.15 K (kcal/mol): -1737.7951866951