Molecule SMILES: CC1C2C(C)=CCC12O
Rotational constants A, B, C (GHz): 2.31256, 1.43321, 1.24376
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1161.5655
Zero-point vibrational energy (Hartree): 0.181494
Internal energy at 0 K (Hartree): -387.095993
Internal energy at 298.15 K (Hartree): -387.086774
Enthalpy at 298.15 K (Hartree): -387.08583
Free energy at 298.15 K (Hartree): -387.129181
Heat capacity at 298.15 K (cal/mol K): 35.832
Atomization energy at 0 K (kcal/mol): -2041.8904406581
Atomization energy at 298.15 K (kcal/mol): -2054.7700628831
Atomization enthalpy at 298.15 K (kcal/mol): -2066.624962911
Atomization free energy at 298.15 K (kcal/mol): -1900.0903494011