Molecule SMILES: CC1(C)CCC2CC12O
Rotational constants A, B, C (GHz): 2.02377, 1.7936, 1.40792
Dipole moment mu (Debye): 1.1577
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1091.3056
Zero-point vibrational energy (Hartree): 0.205457
Internal energy at 0 K (Hartree): -388.299826
Internal energy at 298.15 K (Hartree): -388.29059
Enthalpy at 298.15 K (Hartree): -388.289646
Free energy at 298.15 K (Hartree): -388.33261
Heat capacity at 298.15 K (cal/mol K): 37.388
Atomization energy at 0 K (kcal/mol): -2169.4548627411
Atomization energy at 298.15 K (kcal/mol): -2184.1009228011
Atomization enthalpy at 298.15 K (kcal/mol): -2197.141814839
Atomization free energy at 298.15 K (kcal/mol): -2014.0302960761