Molecule SMILES: O=C1CN=C2NC=CC12
Rotational constants A, B, C (GHz): 3.1818, 1.685, 1.15838
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 993.2129
Zero-point vibrational energy (Hartree): 0.11491
Internal energy at 0 K (Hartree): -416.837444
Internal energy at 298.15 K (Hartree): -416.830685
Enthalpy at 298.15 K (Hartree): -416.829741
Free energy at 298.15 K (Hartree): -416.868646
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1583.125513357
Atomization energy at 298.15 K (kcal/mol): -1592.21623624
Atomization enthalpy at 298.15 K (kcal/mol): -1600.513160238
Atomization free energy at 298.15 K (kcal/mol): -1479.5758607041