Molecule SMILES: O=C1C2CN3C=NC1C23
Rotational constants A, B, C (GHz): 2.92147, 2.04411, 1.56922
Dipole moment mu (Debye): 3.1348
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 845.6356
Zero-point vibrational energy (Hartree): 0.115249
Internal energy at 0 K (Hartree): -416.781274
Internal energy at 298.15 K (Hartree): -416.775066
Enthalpy at 298.15 K (Hartree): -416.774122
Free energy at 298.15 K (Hartree): -416.811875
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1547.878332827
Atomization energy at 298.15 K (kcal/mol): -1557.314813169
Atomization enthalpy at 298.15 K (kcal/mol): -1565.611737167
Atomization free energy at 298.15 K (kcal/mol): -1443.951547265