Molecule SMILES: CC1=CCC2CC12C=O
Rotational constants A, B, C (GHz): 2.37406, 1.61479, 1.12431
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1127.1611
Zero-point vibrational energy (Hartree): 0.158784
Internal energy at 0 K (Hartree): -385.911218
Internal energy at 298.15 K (Hartree): -385.902719
Enthalpy at 298.15 K (Hartree): -385.901774
Free energy at 298.15 K (Hartree): -385.94418
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1926.2850850971
Atomization energy at 298.15 K (kcal/mol): -1937.8394083141
Atomization enthalpy at 298.15 K (kcal/mol): -1948.507688823
Atomization free energy at 298.15 K (kcal/mol): -1797.7141385781