Molecule SMILES: N=C1OC(=O)C=NC=C1
Rotational constants A, B, C (GHz): 2.42048, 1.84677, 1.11567
Dipole moment mu (Debye): 1.6526
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1009.581
Zero-point vibrational energy (Hartree): 0.089844
Internal energy at 0 K (Hartree): -452.769666
Internal energy at 298.15 K (Hartree): -452.762371
Enthalpy at 298.15 K (Hartree): -452.761427
Free energy at 298.15 K (Hartree): -452.802291
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1404.260975506
Atomization energy at 298.15 K (kcal/mol): -1411.237620568
Atomization enthalpy at 298.15 K (kcal/mol): -1418.348552556
Atomization free energy at 298.15 K (kcal/mol): -1314.71920626