Molecule SMILES: O=C1CNC1C1CN1
Rotational constants A, B, C (GHz): 3.93693, 1.51001, 1.1553
Dipole moment mu (Debye): 2.7888
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1009.033
Zero-point vibrational energy (Hartree): 0.130902
Internal energy at 0 K (Hartree): -379.876213
Internal energy at 298.15 K (Hartree): -379.868724
Enthalpy at 298.15 K (Hartree): -379.86778
Free energy at 298.15 K (Hartree): -379.908719
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1510.958840812
Atomization energy at 298.15 K (kcal/mol): -1520.47940736
Atomization enthalpy at 298.15 K (kcal/mol): -1529.369954872
Atomization free energy at 298.15 K (kcal/mol): -1403.9836165281