Molecule SMILES: OC1CN2C1=COC2=N
Rotational constants A, B, C (GHz): 3.80207, 1.312, 1.02847
Dipole moment mu (Debye): 2.3003
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1099.4581
Zero-point vibrational energy (Hartree): 0.113618
Internal energy at 0 K (Hartree): -453.915873
Internal energy at 298.15 K (Hartree): -453.908351
Enthalpy at 298.15 K (Hartree): -453.907407
Free energy at 298.15 K (Hartree): -453.948145
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1495.664563955
Atomization energy at 298.15 K (kcal/mol): -1504.275869962
Atomization enthalpy at 298.15 K (kcal/mol): -1512.57279396
Atomization free energy at 298.15 K (kcal/mol): -1392.53032226