Molecule SMILES: CC1(C)CC2C(CO)C12
Rotational constants A, B, C (GHz): 3.19182, 1.06091, 0.95924
Dipole moment mu (Debye): 1.7963
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1350.9474
Zero-point vibrational energy (Hartree): 0.204886
Internal energy at 0 K (Hartree): -388.25857
Internal energy at 298.15 K (Hartree): -388.248871
Enthalpy at 298.15 K (Hartree): -388.247927
Free energy at 298.15 K (Hartree): -388.292666
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -2143.5663514371
Atomization energy at 298.15 K (kcal/mol): -2157.9218748301
Atomization enthalpy at 298.15 K (kcal/mol): -2170.962766868
Atomization free energy at 298.15 K (kcal/mol): -1988.9650765801