Molecule SMILES: CC(=N)OC1OCC=C1
Rotational constants A, B, C (GHz): 4.00884, 0.97938, 0.92852
Dipole moment mu (Debye): 2.0734
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1333.0299
Zero-point vibrational energy (Hartree): 0.147086
Internal energy at 0 K (Hartree): -439.100189
Internal energy at 298.15 K (Hartree): -439.091394
Enthalpy at 298.15 K (Hartree): -439.09045
Free energy at 298.15 K (Hartree): -439.134956
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1759.586064229
Atomization energy at 298.15 K (kcal/mol): -1770.06483702
Atomization enthalpy at 298.15 K (kcal/mol): -1780.140749033
Atomization free energy at 298.15 K (kcal/mol): -1638.26912175