Molecule SMILES: CC1C(O)C11C2CC1C2
Rotational constants A, B, C (GHz): 2.7795, 1.4349, 1.17789
Dipole moment mu (Debye): 1.4133
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1139.943
Zero-point vibrational energy (Hartree): 0.182293
Internal energy at 0 K (Hartree): -387.013209
Internal energy at 298.15 K (Hartree): -387.004537
Enthalpy at 298.15 K (Hartree): -387.003593
Free energy at 298.15 K (Hartree): -387.046245
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1989.9427356021
Atomization energy at 298.15 K (kcal/mol): -2003.1656052501
Atomization enthalpy at 298.15 K (kcal/mol): -2015.020505278
Atomization free energy at 298.15 K (kcal/mol): -1848.047262977