Molecule SMILES: NC1=NC2CC2N1C=O
Rotational constants A, B, C (GHz): 3.11316, 1.56952, 1.12881
Dipole moment mu (Debye): 1.8253
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1041.4408
Zero-point vibrational energy (Hartree): 0.12626
Internal energy at 0 K (Hartree): -434.098373
Internal energy at 298.15 K (Hartree): -434.090878
Enthalpy at 298.15 K (Hartree): -434.089934
Free energy at 298.15 K (Hartree): -434.130195
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1597.91401796
Atomization energy at 298.15 K (kcal/mol): -1607.430819454
Atomization enthalpy at 298.15 K (kcal/mol): -1616.320739457
Atomization free energy at 298.15 K (kcal/mol): -1487.759833082