Molecule SMILES: CC(=NCC#N)OC
Rotational constants A, B, C (GHz): 3.95997, 1.19905, 1.0768
Dipole moment mu (Debye): 3.6273
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1124.0881
Zero-point vibrational energy (Hartree): 0.128706
Internal energy at 0 K (Hartree): -379.937828
Internal energy at 298.15 K (Hartree): -379.92873
Enthalpy at 298.15 K (Hartree): -379.927786
Free energy at 298.15 K (Hartree): -379.972353
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1549.6228078471
Atomization energy at 298.15 K (kcal/mol): -1558.133712414
Atomization enthalpy at 298.15 K (kcal/mol): -1567.024259926
Atomization free energy at 298.15 K (kcal/mol): -1443.9145242341