Molecule SMILES: CC12CC1CC1(CO1)C2
Rotational constants A, B, C (GHz): 3.42768, 1.28096, 1.16512
Dipole moment mu (Debye): 1.8111
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1156.3935
Zero-point vibrational energy (Hartree): 0.183018
Internal energy at 0 K (Hartree): -387.080658
Internal energy at 298.15 K (Hartree): -387.072492
Enthalpy at 298.15 K (Hartree): -387.071548
Free energy at 298.15 K (Hartree): -387.112873
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -2032.2675901431
Atomization energy at 298.15 K (kcal/mol): -2045.8079793451
Atomization enthalpy at 298.15 K (kcal/mol): -2057.662879373
Atomization free energy at 298.15 K (kcal/mol): -1889.8569326291