Molecule SMILES: OCC1OC(=N)CC=C1
Rotational constants A, B, C (GHz): 2.45992, 1.41082, 0.98702
Dipole moment mu (Debye): 2.5132
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1199.3333
Zero-point vibrational energy (Hartree): 0.148243
Internal energy at 0 K (Hartree): -439.097804
Internal energy at 298.15 K (Hartree): -439.089204
Enthalpy at 298.15 K (Hartree): -439.08826
Free energy at 298.15 K (Hartree): -439.132489
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1758.0894552641
Atomization energy at 298.15 K (kcal/mol): -1768.69059231
Atomization enthalpy at 298.15 K (kcal/mol): -1778.766504323
Atomization free energy at 298.15 K (kcal/mol): -1636.721057047