Molecule SMILES: CC1C2CC1(CO)C2O
Rotational constants A, B, C (GHz): 1.97769, 1.58023, 1.25521
Dipole moment mu (Debye): 2.027
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1142.1566
Zero-point vibrational energy (Hartree): 0.182163
Internal energy at 0 K (Hartree): -424.170398
Internal energy at 298.15 K (Hartree): -424.161208
Enthalpy at 298.15 K (Hartree): -424.160264
Free energy at 298.15 K (Hartree): -424.203929
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -1951.90439504
Atomization energy at 298.15 K (kcal/mol): -1964.8015875171
Atomization enthalpy at 298.15 K (kcal/mol): -1976.656487545
Atomization free energy at 298.15 K (kcal/mol): -1810.0635156981