Molecule SMILES: CC(=NCCC#N)OC
Rotational constants A, B, C (GHz): 3.99778, 0.65937, 0.57408
Dipole moment mu (Debye): 4.3406
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1859.7491
Zero-point vibrational energy (Hartree): 0.15675
Internal energy at 0 K (Hartree): -419.232433
Internal energy at 298.15 K (Hartree): -419.221742
Enthalpy at 298.15 K (Hartree): -419.220797
Free energy at 298.15 K (Hartree): -419.271792
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -1830.2994259301
Atomization energy at 298.15 K (kcal/mol): -1840.476994401
Atomization enthalpy at 298.15 K (kcal/mol): -1851.14527491
Atomization free energy at 298.15 K (kcal/mol): -1705.1264406461