Molecule SMILES: OC1CCC2C3CC1C23
Rotational constants A, B, C (GHz): 2.69471, 1.69154, 1.29561
Dipole moment mu (Debye): 1.3741
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1043.7832
Zero-point vibrational energy (Hartree): 0.185919
Internal energy at 0 K (Hartree): -387.07273
Internal energy at 298.15 K (Hartree): -387.065269
Enthalpy at 298.15 K (Hartree): -387.064325
Free energy at 298.15 K (Hartree): -387.104202
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -2027.292698791
Atomization energy at 298.15 K (kcal/mol): -2041.2754818381
Atomization enthalpy at 298.15 K (kcal/mol): -2053.130381866
Atomization free energy at 298.15 K (kcal/mol): -1884.4158020901