Molecule SMILES: O=C1C2NC3C=CN1C23
Rotational constants A, B, C (GHz): 2.93539, 2.1052, 1.6029
Dipole moment mu (Debye): 4.1393
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 835.0689
Zero-point vibrational energy (Hartree): 0.115368
Internal energy at 0 K (Hartree): -416.773051
Internal energy at 298.15 K (Hartree): -416.766877
Enthalpy at 298.15 K (Hartree): -416.765933
Free energy at 298.15 K (Hartree): -416.803455
Heat capacity at 298.15 K (cal/mol K): 25.198
Atomization energy at 0 K (kcal/mol): -1542.71832632
Atomization energy at 298.15 K (kcal/mol): -1552.176141968
Atomization enthalpy at 298.15 K (kcal/mol): -1560.473065966
Atomization free energy at 298.15 K (kcal/mol): -1438.667921485