Molecule SMILES: CC12C3C1C1(O)CC2C31
Rotational constants A, B, C (GHz): 3.35011, 1.56586, 1.44315
Dipole moment mu (Debye): 1.249
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 986.0129
Zero-point vibrational energy (Hartree): 0.159333
Internal energy at 0 K (Hartree): -385.821361
Internal energy at 298.15 K (Hartree): -385.813929
Enthalpy at 298.15 K (Hartree): -385.812985
Free energy at 298.15 K (Hartree): -385.852556
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1869.8990088841
Atomization energy at 298.15 K (kcal/mol): -1882.122884204
Atomization enthalpy at 298.15 K (kcal/mol): -1892.791792222
Atomization free energy at 298.15 K (kcal/mol): -1740.2192539621