Molecule SMILES: N=C1OC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.73825, 1.87774, 1.60207
Dipole moment mu (Debye): 2.2984
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 889.0774
Zero-point vibrational energy (Hartree): 0.127389
Internal energy at 0 K (Hartree): -437.907361
Internal energy at 298.15 K (Hartree): -437.900858
Enthalpy at 298.15 K (Hartree): -437.899914
Free energy at 298.15 K (Hartree): -437.938152
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1638.927378691
Atomization energy at 298.15 K (kcal/mol): -1649.067296622
Atomization enthalpy at 298.15 K (kcal/mol): -1657.957216625
Atomization free energy at 298.15 K (kcal/mol): -1528.4864222