Molecule SMILES: N=C1OC=CC=CC1=N
Rotational constants A, B, C (GHz): 2.60537, 1.7787, 1.05705
Dipole moment mu (Debye): 3.7784
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1063.0036
Zero-point vibrational energy (Hartree): 0.11494
Internal energy at 0 K (Hartree): -416.819065
Internal energy at 298.15 K (Hartree): -416.811665
Enthalpy at 298.15 K (Hartree): -416.81072
Free energy at 298.15 K (Hartree): -416.851922
Heat capacity at 298.15 K (cal/mol K): 27.826
Atomization energy at 0 K (kcal/mol): -1571.5925254461
Atomization energy at 298.15 K (kcal/mol): -1580.28101506
Atomization enthalpy at 298.15 K (kcal/mol): -1588.577311549
Atomization free energy at 298.15 K (kcal/mol): -1469.081400188