Molecule SMILES: OC1C2CC1C1CCC21
Rotational constants A, B, C (GHz): 3.02516, 1.48627, 1.40275
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1037.163
Zero-point vibrational energy (Hartree): 0.185571
Internal energy at 0 K (Hartree): -387.057311
Internal energy at 298.15 K (Hartree): -387.050038
Enthalpy at 298.15 K (Hartree): -387.049094
Free energy at 298.15 K (Hartree): -387.088501
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -2017.6171375201
Atomization energy at 298.15 K (kcal/mol): -2031.717892259
Atomization enthalpy at 298.15 K (kcal/mol): -2043.572792287
Atomization free energy at 298.15 K (kcal/mol): -1874.563283281