Molecule SMILES: COC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.493, 1.14212, 1.03173
Dipole moment mu (Debye): 1.0574
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1277.2016
Zero-point vibrational energy (Hartree): 0.208274
Internal energy at 0 K (Hartree): -388.281413
Internal energy at 298.15 K (Hartree): -388.273049
Enthalpy at 298.15 K (Hartree): -388.272104
Free energy at 298.15 K (Hartree): -388.314378
Heat capacity at 298.15 K (cal/mol K): 33.215
Atomization energy at 0 K (kcal/mol): -2157.900539524
Atomization energy at 298.15 K (kcal/mol): -2173.0937874321
Atomization enthalpy at 298.15 K (kcal/mol): -2186.134051961
Atomization free energy at 298.15 K (kcal/mol): -2002.589551988