Molecule SMILES: CC1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.99239, 2.13664, 1.98122
Dipole moment mu (Debye): 3.1388
Isotropic polarizability alpha (Bohr^3): 61.45
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 696.0142
Zero-point vibrational energy (Hartree): 0.125693
Internal energy at 0 K (Hartree): -308.484017
Internal energy at 298.15 K (Hartree): -308.477824
Enthalpy at 298.15 K (Hartree): -308.47688
Free energy at 298.15 K (Hartree): -308.513806
Heat capacity at 298.15 K (cal/mol K): 23.78
Atomization energy at 0 K (kcal/mol): -1466.251334598
Atomization energy at 298.15 K (kcal/mol): -1475.697227575
Atomization enthalpy at 298.15 K (kcal/mol): -1483.995406591
Atomization free energy at 298.15 K (kcal/mol): -1367.314500604