Molecule SMILES: c1nncn1C2COC2
Rotational constants A, B, C (GHz): 5.0112, 1.03036, 0.9775
Dipole moment mu (Debye): 4.7556
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1192.6157
Zero-point vibrational energy (Hartree): 0.126546
Internal energy at 0 K (Hartree): -434.045568
Internal energy at 298.15 K (Hartree): -434.038129
Enthalpy at 298.15 K (Hartree): -434.037185
Free energy at 298.15 K (Hartree): -434.079393
Heat capacity at 298.15 K (cal/mol K): 26.42
Atomization energy at 0 K (kcal/mol): -1564.778405215
Atomization energy at 298.15 K (kcal/mol): -1574.3303472131
Atomization enthalpy at 298.15 K (kcal/mol): -1583.2202672161
Atomization free energy at 298.15 K (kcal/mol): -1455.881120864