Molecule SMILES: N=C1C=NC=CN1C=O
Rotational constants A, B, C (GHz): 2.83513, 1.6318, 1.03569
Dipole moment mu (Debye): 1.5263
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1437
Electronic spatial extent r2 (Bohr^2): 1056.4897
Zero-point vibrational energy (Hartree): 0.103084
Internal energy at 0 K (Hartree): -432.912497
Internal energy at 298.15 K (Hartree): -432.905312
Enthalpy at 298.15 K (Hartree): -432.904368
Free energy at 298.15 K (Hartree): -432.944608
Heat capacity at 298.15 K (cal/mol K): 26.718
Atomization energy at 0 K (kcal/mol): -1481.61777499
Atomization energy at 298.15 K (kcal/mol): -1489.551998786
Atomization enthalpy at 298.15 K (kcal/mol): -1497.255926779
Atomization free energy at 298.15 K (kcal/mol): -1385.015901985