Molecule SMILES: C1C2NC3=NCCOC123
Rotational constants A, B, C (GHz): 3.14444, 1.80542, 1.2927
Dipole moment mu (Debye): 2.3269
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 967.0946
Zero-point vibrational energy (Hartree): 0.138421
Internal energy at 0 K (Hartree): -417.954194
Internal energy at 298.15 K (Hartree): -417.947329
Enthalpy at 298.15 K (Hartree): -417.946384
Free energy at 298.15 K (Hartree): -417.985178
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1656.044569193
Atomization energy at 298.15 K (kcal/mol): -1666.8458816101
Atomization enthalpy at 298.15 K (kcal/mol): -1676.328170109
Atomization free energy at 298.15 K (kcal/mol): -1538.987157806