Molecule SMILES: OC1CC2CCC1CC2
Rotational constants A, B, C (GHz): 2.36376, 1.56955, 1.54603
Dipole moment mu (Debye): 1.3378
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1054.1026
Zero-point vibrational energy (Hartree): 0.210377
Internal energy at 0 K (Hartree): -388.32313
Internal energy at 298.15 K (Hartree): -388.315159
Enthalpy at 298.15 K (Hartree): -388.314215
Free energy at 298.15 K (Hartree): -388.355552
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -2184.078332477
Atomization energy at 298.15 K (kcal/mol): -2199.518191422
Atomization enthalpy at 298.15 K (kcal/mol): -2212.55908346
Atomization free energy at 298.15 K (kcal/mol): -2028.4266075541