Molecule SMILES: CC1OC1C1CC2CC12
Rotational constants A, B, C (GHz): 3.83367, 1.01707, 0.90101
Dipole moment mu (Debye): 1.8002
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1362.1209
Zero-point vibrational energy (Hartree): 0.182474
Internal energy at 0 K (Hartree): -387.040729
Internal energy at 298.15 K (Hartree): -387.032095
Enthalpy at 298.15 K (Hartree): -387.031151
Free energy at 298.15 K (Hartree): -387.074685
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -2007.211783282
Atomization energy at 298.15 K (kcal/mol): -2020.4584982721
Atomization enthalpy at 298.15 K (kcal/mol): -2032.3133983
Atomization free energy at 298.15 K (kcal/mol): -1865.893618937