Molecule SMILES: O=CNC1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.65059, 1.11031, 0.96289
Dipole moment mu (Debye): 4.2393
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1180.685
Zero-point vibrational energy (Hartree): 0.113642
Internal energy at 0 K (Hartree): -453.961336
Internal energy at 298.15 K (Hartree): -453.953894
Enthalpy at 298.15 K (Hartree): -453.952949
Free energy at 298.15 K (Hartree): -453.994005
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1524.193005622
Atomization energy at 298.15 K (kcal/mol): -1532.854512349
Atomization enthalpy at 298.15 K (kcal/mol): -1541.150808838
Atomization free energy at 298.15 K (kcal/mol): -1421.307885