Molecule SMILES: N=CN1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.50159, 1.39076, 1.2878
Dipole moment mu (Debye): 2.8397
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 996.7348
Zero-point vibrational energy (Hartree): 0.113277
Internal energy at 0 K (Hartree): -416.77142
Internal energy at 298.15 K (Hartree): -416.76425
Enthalpy at 298.15 K (Hartree): -416.763306
Free energy at 298.15 K (Hartree): -416.803171
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1541.694859141
Atomization energy at 298.15 K (kcal/mol): -1550.527675825
Atomization enthalpy at 298.15 K (kcal/mol): -1558.824599823
Atomization free energy at 298.15 K (kcal/mol): -1438.489708929