Molecule SMILES: COC1CC2C(C)CC12
Rotational constants A, B, C (GHz): 3.11321, 1.05405, 1.03292
Dipole moment mu (Debye): 0.9749
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1341.2631
Zero-point vibrational energy (Hartree): 0.20574
Internal energy at 0 K (Hartree): -388.258306
Internal energy at 298.15 K (Hartree): -388.249081
Enthalpy at 298.15 K (Hartree): -388.248137
Free energy at 298.15 K (Hartree): -388.292404
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -2143.4006890611
Atomization energy at 298.15 K (kcal/mol): -2158.05365172
Atomization enthalpy at 298.15 K (kcal/mol): -2171.094543758
Atomization free energy at 298.15 K (kcal/mol): -1988.800669222