Molecule SMILES: CCOC1=NCC2NC12
Rotational constants A, B, C (GHz): 4.50841, 0.96054, 0.84351
Dipole moment mu (Debye): 2.0567
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1409.6852
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -419.19545
Internal energy at 298.15 K (Hartree): -419.187073
Enthalpy at 298.15 K (Hartree): -419.186129
Free energy at 298.15 K (Hartree): -419.22897
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1807.092260583
Atomization energy at 298.15 K (kcal/mol): -1818.7218848801
Atomization enthalpy at 298.15 K (kcal/mol): -1829.390792898
Atomization free energy at 298.15 K (kcal/mol): -1678.2552502481