Molecule SMILES: COC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.17748, 1.21116, 1.11103
Dipole moment mu (Debye): 1.0515
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1236.9826
Zero-point vibrational energy (Hartree): 0.208189
Internal energy at 0 K (Hartree): -388.282527
Internal energy at 298.15 K (Hartree): -388.274087
Enthalpy at 298.15 K (Hartree): -388.273143
Free energy at 298.15 K (Hartree): -388.315345
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -2158.5995845501
Atomization energy at 298.15 K (kcal/mol): -2173.7451417741
Atomization enthalpy at 298.15 K (kcal/mol): -2186.786033812
Atomization free energy at 298.15 K (kcal/mol): -2003.1963531911