Molecule SMILES: CC1C2(C)CC1(CO)C2
Rotational constants A, B, C (GHz): 2.64574, 1.2333, 1.00155
Dipole moment mu (Debye): 1.309
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1306.4867
Zero-point vibrational energy (Hartree): 0.204485
Internal energy at 0 K (Hartree): -388.247574
Internal energy at 298.15 K (Hartree): -388.237698
Enthalpy at 298.15 K (Hartree): -388.236754
Free energy at 298.15 K (Hartree): -388.281889
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -2136.6662624731
Atomization energy at 298.15 K (kcal/mol): -2150.9107167731
Atomization enthalpy at 298.15 K (kcal/mol): -2163.951608811
Atomization free energy at 298.15 K (kcal/mol): -1982.2024120871