Molecule SMILES: OC1CC1CN1CC1
Rotational constants A, B, C (GHz): 4.83598, 1.10518, 1.02795
Dipole moment mu (Debye): 1.7716
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1190.1296
Zero-point vibrational energy (Hartree): 0.164981
Internal energy at 0 K (Hartree): -365.0034
Internal energy at 298.15 K (Hartree): -364.995062
Enthalpy at 298.15 K (Hartree): -364.994118
Free energy at 298.15 K (Hartree): -365.036696
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1739.0313794251
Atomization energy at 298.15 K (kcal/mol): -1750.6854765731
Atomization enthalpy at 298.15 K (kcal/mol): -1761.3550121
Atomization free energy at 298.15 K (kcal/mol): -1612.8035515121