Molecule SMILES: CC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.78666, 2.70222, 2.17367
Dipole moment mu (Debye): 1.3569
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 692.4021
Zero-point vibrational energy (Hartree): 0.148883
Internal energy at 0 K (Hartree): -309.684862
Internal energy at 298.15 K (Hartree): -309.678014
Enthalpy at 298.15 K (Hartree): -309.67707
Free energy at 298.15 K (Hartree): -309.715105
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1591.940759789
Atomization energy at 298.15 K (kcal/mol): -1602.7527398591
Atomization enthalpy at 298.15 K (kcal/mol): -1612.236910885
Atomization free energy at 298.15 K (kcal/mol): -1479.917853109