Molecule SMILES: CC1(C)CC2CC12O
Rotational constants A, B, C (GHz): 2.69539, 2.05653, 1.76562
Dipole moment mu (Debye): 1.1319
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 891.569
Zero-point vibrational energy (Hartree): 0.175582
Internal energy at 0 K (Hartree): -348.980505
Internal energy at 298.15 K (Hartree): -348.972046
Enthalpy at 298.15 K (Hartree): -348.971101
Free energy at 298.15 K (Hartree): -349.012374
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1873.268732214
Atomization energy at 298.15 K (kcal/mol): -1885.736081026
Atomization enthalpy at 298.15 K (kcal/mol): -1896.997985049
Atomization free energy at 298.15 K (kcal/mol): -1739.7680749911