Molecule SMILES: C1N2C=NC3COCC123
Rotational constants A, B, C (GHz): 3.0781, 1.88413, 1.3622
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 928.5204
Zero-point vibrational energy (Hartree): 0.13927
Internal energy at 0 K (Hartree): -417.987259
Internal energy at 298.15 K (Hartree): -417.980626
Enthalpy at 298.15 K (Hartree): -417.979682
Free energy at 298.15 K (Hartree): -418.018225
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1676.793154278
Atomization energy at 298.15 K (kcal/mol): -1687.740048783
Atomization enthalpy at 298.15 K (kcal/mol): -1697.222964791
Atomization free energy at 298.15 K (kcal/mol): -1559.724447729