Molecule SMILES: C1C2N=COC3COC123
Rotational constants A, B, C (GHz): 2.71752, 2.0459, 1.37684
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 914.7261
Zero-point vibrational energy (Hartree): 0.126141
Internal energy at 0 K (Hartree): -437.849634
Internal energy at 298.15 K (Hartree): -437.842914
Enthalpy at 298.15 K (Hartree): -437.84197
Free energy at 298.15 K (Hartree): -437.880734
Heat capacity at 298.15 K (cal/mol K): 26.639
Atomization energy at 0 K (kcal/mol): -1602.703166648
Atomization energy at 298.15 K (kcal/mol): -1612.706915126
Atomization enthalpy at 298.15 K (kcal/mol): -1621.596835129
Atomization free energy at 298.15 K (kcal/mol): -1492.456110438