Molecule SMILES: CC1C2CC1(C)C21CO1
Rotational constants A, B, C (GHz): 2.69589, 1.41985, 1.25288
Dipole moment mu (Debye): 1.8744
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1132.6501
Zero-point vibrational energy (Hartree): 0.181525
Internal energy at 0 K (Hartree): -387.02305
Internal energy at 298.15 K (Hartree): -387.014313
Enthalpy at 298.15 K (Hartree): -387.013369
Free energy at 298.15 K (Hartree): -387.055794
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1996.1180516711
Atomization energy at 298.15 K (kcal/mol): -2009.3001332341
Atomization enthalpy at 298.15 K (kcal/mol): -2021.155033262
Atomization free energy at 298.15 K (kcal/mol): -1854.0393464181