Molecule SMILES: CC1C=CC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.22497, 1.66251, 1.16399
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1023.038
Zero-point vibrational energy (Hartree): 0.126627
Internal energy at 0 K (Hartree): -400.778911
Internal energy at 298.15 K (Hartree): -400.771917
Enthalpy at 298.15 K (Hartree): -400.770972
Free energy at 298.15 K (Hartree): -400.810329
Heat capacity at 298.15 K (cal/mol K): 27.25
Atomization energy at 0 K (kcal/mol): -1694.9997004041
Atomization energy at 298.15 K (kcal/mol): -1704.8321389251
Atomization enthalpy at 298.15 K (kcal/mol): -1713.721431419
Atomization free energy at 298.15 K (kcal/mol): -1585.2082157281