Molecule SMILES: CC1OC2CN=COC12
Rotational constants A, B, C (GHz): 2.70836, 1.71693, 1.35861
Dipole moment mu (Debye): 2.3499
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 995.0536
Zero-point vibrational energy (Hartree): 0.149082
Internal energy at 0 K (Hartree): -439.081602
Internal energy at 298.15 K (Hartree): -439.073838
Enthalpy at 298.15 K (Hartree): -439.072894
Free energy at 298.15 K (Hartree): -439.114399
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1747.922554446
Atomization energy at 298.15 K (kcal/mol): -1759.048289016
Atomization enthalpy at 298.15 K (kcal/mol): -1769.124201029
Atomization free energy at 298.15 K (kcal/mol): -1625.369419237