Molecule SMILES: ON=C1C2COCC1N2
Rotational constants A, B, C (GHz): 2.89881, 1.36766, 1.30658
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1043.498
Zero-point vibrational energy (Hartree): 0.137882
Internal energy at 0 K (Hartree): -455.059656
Internal energy at 298.15 K (Hartree): -455.052137
Enthalpy at 298.15 K (Hartree): -455.051193
Free energy at 298.15 K (Hartree): -455.091639
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1585.5470705881
Atomization energy at 298.15 K (kcal/mol): -1595.93736461
Atomization enthalpy at 298.15 K (kcal/mol): -1605.420280618
Atomization free energy at 298.15 K (kcal/mol): -1468.86051702