Molecule SMILES: C1C2NC3C2N=COC13
Rotational constants A, B, C (GHz): 3.27207, 1.94997, 1.68139
Dipole moment mu (Debye): 0.8087
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 840.6911
Zero-point vibrational energy (Hartree): 0.141485
Internal energy at 0 K (Hartree): -417.990433
Internal energy at 298.15 K (Hartree): -417.984633
Enthalpy at 298.15 K (Hartree): -417.983688
Free energy at 298.15 K (Hartree): -418.020286
Heat capacity at 298.15 K (cal/mol K): 24.922
Atomization energy at 0 K (kcal/mol): -1678.784867844
Atomization energy at 298.15 K (kcal/mol): -1690.254477346
Atomization enthalpy at 298.15 K (kcal/mol): -1699.736765845
Atomization free energy at 298.15 K (kcal/mol): -1561.017743778