Molecule SMILES: NC1=NCC2N=COC12
Rotational constants A, B, C (GHz): 2.8144, 1.86675, 1.28183
Dipole moment mu (Debye): 2.4054
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 956.5997
Zero-point vibrational energy (Hartree): 0.128311
Internal energy at 0 K (Hartree): -434.101451
Internal energy at 298.15 K (Hartree): -434.094496
Enthalpy at 298.15 K (Hartree): -434.093552
Free energy at 298.15 K (Hartree): -434.132899
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1599.845490662
Atomization energy at 298.15 K (kcal/mol): -1609.701147016
Atomization enthalpy at 298.15 K (kcal/mol): -1618.591067019
Atomization free energy at 298.15 K (kcal/mol): -1489.456617418