Molecule SMILES: OC1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.13759, 2.10577, 1.91177
Dipole moment mu (Debye): 1.3233
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 828.0424
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -349.027401
Internal energy at 298.15 K (Hartree): -349.020577
Enthalpy at 298.15 K (Hartree): -349.019633
Free energy at 298.15 K (Hartree): -349.058053
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1902.696394278
Atomization energy at 298.15 K (kcal/mol): -1916.189720305
Atomization enthalpy at 298.15 K (kcal/mol): -1927.452251837
Atomization free energy at 298.15 K (kcal/mol): -1768.432058602