Molecule SMILES: COC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 5.03091, 0.74477, 0.70056
Dipole moment mu (Debye): 1.0416
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1698.0037
Zero-point vibrational energy (Hartree): 0.20528
Internal energy at 0 K (Hartree): -388.256477
Internal energy at 298.15 K (Hartree): -388.2469
Enthalpy at 298.15 K (Hartree): -388.245956
Free energy at 298.15 K (Hartree): -388.291561
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -2142.2529751001
Atomization energy at 298.15 K (kcal/mol): -2156.6850545911
Atomization enthalpy at 298.15 K (kcal/mol): -2169.725946629
Atomization free energy at 298.15 K (kcal/mol): -1988.2716791351