Molecule SMILES: CC1OC(=N)OCC=C1
Rotational constants A, B, C (GHz): 2.22685, 1.92285, 1.20875
Dipole moment mu (Debye): 3.5617
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1051.0549
Zero-point vibrational energy (Hartree): 0.148129
Internal energy at 0 K (Hartree): -439.094603
Internal energy at 298.15 K (Hartree): -439.086292
Enthalpy at 298.15 K (Hartree): -439.085348
Free energy at 298.15 K (Hartree): -439.128076
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1756.080798955
Atomization energy at 298.15 K (kcal/mol): -1766.8632861021
Atomization enthalpy at 298.15 K (kcal/mol): -1776.939198115
Atomization free energy at 298.15 K (kcal/mol): -1633.95185983