Molecule SMILES: O=CC1NC1C1CN1
Rotational constants A, B, C (GHz): 4.31441, 1.34211, 1.16989
Dipole moment mu (Debye): 4.1889
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1023.1138
Zero-point vibrational energy (Hartree): 0.131031
Internal energy at 0 K (Hartree): -379.869154
Internal energy at 298.15 K (Hartree): -379.861545
Enthalpy at 298.15 K (Hartree): -379.860601
Free energy at 298.15 K (Hartree): -379.901601
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1506.529254781
Atomization energy at 298.15 K (kcal/mol): -1515.974520249
Atomization enthalpy at 298.15 K (kcal/mol): -1524.865067761
Atomization free energy at 298.15 K (kcal/mol): -1399.5170074661