Molecule SMILES: N=C1CC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.47695, 1.51202, 1.42521
Dipole moment mu (Debye): 4.678
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 959.7547
Zero-point vibrational energy (Hartree): 0.138813
Internal energy at 0 K (Hartree): -417.9777
Internal energy at 298.15 K (Hartree): -417.97095
Enthalpy at 298.15 K (Hartree): -417.970006
Free energy at 298.15 K (Hartree): -418.009049
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1670.794795747
Atomization energy at 298.15 K (kcal/mol): -1681.6682716991
Atomization enthalpy at 298.15 K (kcal/mol): -1691.151187707
Atomization free energy at 298.15 K (kcal/mol): -1553.966425145