Molecule SMILES: N=C1C=NNC=CC1=O
Rotational constants A, B, C (GHz): 2.68536, 1.70137, 1.0415
Dipole moment mu (Debye): 5.8531
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1053.599
Zero-point vibrational energy (Hartree): 0.103575
Internal energy at 0 K (Hartree): -432.859358
Internal energy at 298.15 K (Hartree): -432.852054
Enthalpy at 298.15 K (Hartree): -432.851109
Free energy at 298.15 K (Hartree): -432.892477
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1448.272574239
Atomization energy at 298.15 K (kcal/mol): -1456.132124464
Atomization enthalpy at 298.15 K (kcal/mol): -1463.835424948
Atomization free energy at 298.15 K (kcal/mol): -1352.303230306