Molecule SMILES: CC1C2C(O)C2C1CO
Rotational constants A, B, C (GHz): 2.3187, 1.33563, 1.22694
Dipole moment mu (Debye): 1.3923
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1163.4496
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -424.183299
Internal energy at 298.15 K (Hartree): -424.173906
Enthalpy at 298.15 K (Hartree): -424.172961
Free energy at 298.15 K (Hartree): -424.216977
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1959.999888649
Atomization energy at 298.15 K (kcal/mol): -1972.769696799
Atomization enthalpy at 298.15 K (kcal/mol): -1984.623969318
Atomization free energy at 298.15 K (kcal/mol): -1818.25125313