Molecule SMILES: O=CNC1=CC2NC2C1
Rotational constants A, B, C (GHz): 4.35348, 1.0713, 0.91934
Dipole moment mu (Debye): 2.9964
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1241.0576
Zero-point vibrational energy (Hartree): 0.138035
Internal energy at 0 K (Hartree): -418.015961
Internal energy at 298.15 K (Hartree): -418.008293
Enthalpy at 298.15 K (Hartree): -418.007349
Free energy at 298.15 K (Hartree): -418.048612
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1694.803917596
Atomization energy at 298.15 K (kcal/mol): -1705.101340286
Atomization enthalpy at 298.15 K (kcal/mol): -1714.584256294
Atomization free energy at 298.15 K (kcal/mol): -1578.792563712