Molecule SMILES: N=C1C=CN=CN1C=O
Rotational constants A, B, C (GHz): 2.75955, 1.67917, 1.04394
Dipole moment mu (Debye): 2.8629
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1051.3633
Zero-point vibrational energy (Hartree): 0.10339
Internal energy at 0 K (Hartree): -432.922962
Internal energy at 298.15 K (Hartree): -432.915759
Enthalpy at 298.15 K (Hartree): -432.914814
Free energy at 298.15 K (Hartree): -432.95503
Heat capacity at 298.15 K (cal/mol K): 26.641
Atomization energy at 0 K (kcal/mol): -1488.184656675
Atomization energy at 298.15 K (kcal/mol): -1496.107585309
Atomization enthalpy at 298.15 K (kcal/mol): -1503.810885793
Atomization free energy at 298.15 K (kcal/mol): -1391.555800783