Molecule SMILES: CC1C2C(O)C1C2(C)C
Rotational constants A, B, C (GHz): 2.65743, 1.40873, 1.05475
Dipole moment mu (Debye): 1.6109
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1238.5253
Zero-point vibrational energy (Hartree): 0.204242
Internal energy at 0 K (Hartree): -388.227711
Internal energy at 298.15 K (Hartree): -388.217601
Enthalpy at 298.15 K (Hartree): -388.216657
Free energy at 298.15 K (Hartree): -388.262644
Heat capacity at 298.15 K (cal/mol K): 38.374
Atomization energy at 0 K (kcal/mol): -2124.202051206
Atomization energy at 298.15 K (kcal/mol): -2138.2996684001
Atomization enthalpy at 298.15 K (kcal/mol): -2151.340560438
Atomization free energy at 298.15 K (kcal/mol): -1970.1260013821