Molecule SMILES: OCC12CC3=NCC1N23
Rotational constants A, B, C (GHz): 4.19676, 1.37371, 1.19833
Dipole moment mu (Debye): 1.973
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1030.9573
Zero-point vibrational energy (Hartree): 0.136978
Internal energy at 0 K (Hartree): -417.899338
Internal energy at 298.15 K (Hartree): -417.892081
Enthalpy at 298.15 K (Hartree): -417.891137
Free energy at 298.15 K (Hartree): -417.930979
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1621.621935489
Atomization energy at 298.15 K (kcal/mol): -1632.1772643781
Atomization enthalpy at 298.15 K (kcal/mol): -1641.660180386
Atomization free energy at 298.15 K (kcal/mol): -1504.9767975151