Molecule SMILES: C1OC2CN=COC12
Rotational constants A, B, C (GHz): 3.54782, 2.4117, 1.74969
Dipole moment mu (Debye): 2.3932
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 751.6643
Zero-point vibrational energy (Hartree): 0.121169
Internal energy at 0 K (Hartree): -399.784576
Internal energy at 298.15 K (Hartree): -399.778221
Enthalpy at 298.15 K (Hartree): -399.777276
Free energy at 298.15 K (Hartree): -399.815675
Heat capacity at 298.15 K (cal/mol K): 23.548
Atomization energy at 0 K (kcal/mol): -1465.726737074
Atomization energy at 298.15 K (kcal/mol): -1475.070346084
Atomization enthalpy at 298.15 K (kcal/mol): -1483.367270082
Atomization free energy at 298.15 K (kcal/mol): -1364.60617176