Molecule SMILES: COC1OC(=N)CC=C1
Rotational constants A, B, C (GHz): 2.44381, 1.51121, 1.07259
Dipole moment mu (Debye): 2.5751
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1156.2951
Zero-point vibrational energy (Hartree): 0.147609
Internal energy at 0 K (Hartree): -439.095553
Internal energy at 298.15 K (Hartree): -439.086844
Enthalpy at 298.15 K (Hartree): -439.0859
Free energy at 298.15 K (Hartree): -439.130198
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1756.6769325051
Atomization energy at 298.15 K (kcal/mol): -1767.20967107
Atomization enthalpy at 298.15 K (kcal/mol): -1777.285583083
Atomization free energy at 298.15 K (kcal/mol): -1635.283433928