Molecule SMILES: OC1C2CC1C1CC1C2
Rotational constants A, B, C (GHz): 2.90917, 1.52862, 1.38805
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1035.9987
Zero-point vibrational energy (Hartree): 0.185635
Internal energy at 0 K (Hartree): -387.06931
Internal energy at 298.15 K (Hartree): -387.061934
Enthalpy at 298.15 K (Hartree): -387.06099
Free energy at 298.15 K (Hartree): -387.100481
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -2025.146618011
Atomization energy at 298.15 K (kcal/mol): -2039.1827393231
Atomization enthalpy at 298.15 K (kcal/mol): -2051.037639351
Atomization free energy at 298.15 K (kcal/mol): -1882.080841101