Molecule SMILES: N=C1C=NOC=CC1=O
Rotational constants A, B, C (GHz): 2.67726, 1.69672, 1.07679
Dipole moment mu (Debye): 2.6586
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1024.3417
Zero-point vibrational energy (Hartree): 0.089293
Internal energy at 0 K (Hartree): -452.69886
Internal energy at 298.15 K (Hartree): -452.691549
Enthalpy at 298.15 K (Hartree): -452.690604
Free energy at 298.15 K (Hartree): -452.731596
Heat capacity at 298.15 K (cal/mol K): 26.663
Atomization energy at 0 K (kcal/mol): -1359.829573252
Atomization energy at 298.15 K (kcal/mol): -1366.79617817
Atomization enthalpy at 298.15 K (kcal/mol): -1373.906482649
Atomization free energy at 298.15 K (kcal/mol): -1270.357457505