Molecule SMILES: NC1CN2C1=NC=C2O
Rotational constants A, B, C (GHz): 3.66556, 1.29956, 1.01069
Dipole moment mu (Debye): 1.6998
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1136.336
Zero-point vibrational energy (Hartree): 0.126495
Internal energy at 0 K (Hartree): -434.050629
Internal energy at 298.15 K (Hartree): -434.042595
Enthalpy at 298.15 K (Hartree): -434.041651
Free energy at 298.15 K (Hartree): -434.083474
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1567.954228264
Atomization energy at 298.15 K (kcal/mol): -1577.132802407
Atomization enthalpy at 298.15 K (kcal/mol): -1586.02272241
Atomization free energy at 298.15 K (kcal/mol): -1458.441985093