Molecule SMILES: NC1=NC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.9404, 1.67164, 1.15946
Dipole moment mu (Debye): 1.8729
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1023.4789
Zero-point vibrational energy (Hartree): 0.127034
Internal energy at 0 K (Hartree): -434.103369
Internal energy at 298.15 K (Hartree): -434.095822
Enthalpy at 298.15 K (Hartree): -434.094878
Free energy at 298.15 K (Hartree): -434.135145
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1601.049052924
Atomization energy at 298.15 K (kcal/mol): -1610.53322395
Atomization enthalpy at 298.15 K (kcal/mol): -1619.423143953
Atomization free energy at 298.15 K (kcal/mol): -1490.866002632