Molecule SMILES: O=C1CNCC1N1CC1
Rotational constants A, B, C (GHz): 2.98943, 1.32542, 0.96975
Dipole moment mu (Debye): 2.6156
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1214.5652
Zero-point vibrational energy (Hartree): 0.16032
Internal energy at 0 K (Hartree): -419.183657
Internal energy at 298.15 K (Hartree): -419.175359
Enthalpy at 298.15 K (Hartree): -419.174415
Free energy at 298.15 K (Hartree): -419.217159
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1799.692046946
Atomization energy at 298.15 K (kcal/mol): -1811.3712444541
Atomization enthalpy at 298.15 K (kcal/mol): -1822.040152472
Atomization free energy at 298.15 K (kcal/mol): -1670.843741449