Molecule SMILES: OC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.08408, 2.42668, 2.05242
Dipole moment mu (Debye): 1.7347
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 762.2454
Zero-point vibrational energy (Hartree): 0.156748
Internal energy at 0 K (Hartree): -347.78611
Internal energy at 298.15 K (Hartree): -347.779664
Enthalpy at 298.15 K (Hartree): -347.77872
Free energy at 298.15 K (Hartree): -347.816275
Heat capacity at 298.15 K (cal/mol K): 26.6
Atomization energy at 0 K (kcal/mol): -1751.626740073
Atomization energy at 298.15 K (kcal/mol): -1763.580159014
Atomization enthalpy at 298.15 K (kcal/mol): -1773.656698536
Atomization free energy at 298.15 K (kcal/mol): -1630.4277692861