Molecule SMILES: CC1(CO)CC2CC12
Rotational constants A, B, C (GHz): 3.87654, 1.5597, 1.41282
Dipole moment mu (Debye): 1.5284
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 971.8108
Zero-point vibrational energy (Hartree): 0.176603
Internal energy at 0 K (Hartree): -348.971849
Internal energy at 298.15 K (Hartree): -348.963545
Enthalpy at 298.15 K (Hartree): -348.962601
Free energy at 298.15 K (Hartree): -349.003988
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1867.8370143101
Atomization energy at 298.15 K (kcal/mol): -1880.401627017
Atomization enthalpy at 298.15 K (kcal/mol): -1891.664158549
Atomization free energy at 298.15 K (kcal/mol): -1734.505784517