Molecule SMILES: CC1C2CC(C)C12CO
Rotational constants A, B, C (GHz): 1.94323, 1.40993, 1.24832
Dipole moment mu (Debye): 1.444
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1222.0836
Zero-point vibrational energy (Hartree): 0.204896
Internal energy at 0 K (Hartree): -388.26054
Internal energy at 298.15 K (Hartree): -388.250562
Enthalpy at 298.15 K (Hartree): -388.249617
Free energy at 298.15 K (Hartree): -388.295056
Heat capacity at 298.15 K (cal/mol K): 37.686
Atomization energy at 0 K (kcal/mol): -2144.8025441671
Atomization energy at 298.15 K (kcal/mol): -2158.9829925491
Atomization enthalpy at 298.15 K (kcal/mol): -2172.023257078
Atomization free energy at 298.15 K (kcal/mol): -1990.4648230901