Molecule SMILES: CNC1=NC=COC1=N
Rotational constants A, B, C (GHz): 2.79545, 1.5583, 1.00682
Dipole moment mu (Debye): 0.1096
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1133.9215
Zero-point vibrational energy (Hartree): 0.125757
Internal energy at 0 K (Hartree): -434.099702
Internal energy at 298.15 K (Hartree): -434.091386
Enthalpy at 298.15 K (Hartree): -434.090442
Free energy at 298.15 K (Hartree): -434.133344
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1598.747977421
Atomization energy at 298.15 K (kcal/mol): -1607.749594026
Atomization enthalpy at 298.15 K (kcal/mol): -1616.639514029
Atomization free energy at 298.15 K (kcal/mol): -1489.735858923