Molecule SMILES: OC12CCC1C1CC2C1
Rotational constants A, B, C (GHz): 2.50364, 1.9534, 1.52845
Dipole moment mu (Debye): 1.2288
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 967.4541
Zero-point vibrational energy (Hartree): 0.185271
Internal energy at 0 K (Hartree): -387.066194
Internal energy at 298.15 K (Hartree): -387.058987
Enthalpy at 298.15 K (Hartree): -387.058043
Free energy at 298.15 K (Hartree): -387.097148
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -2023.191299967
Atomization energy at 298.15 K (kcal/mol): -2037.3334703
Atomization enthalpy at 298.15 K (kcal/mol): -2049.188370328
Atomization free energy at 298.15 K (kcal/mol): -1879.989353604