Molecule SMILES: CCOC=NCCC#N
Rotational constants A, B, C (GHz): 10.12284, 0.44155, 0.4389
Dipole moment mu (Debye): 5.6708
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 2444.7427
Zero-point vibrational energy (Hartree): 0.157195
Internal energy at 0 K (Hartree): -419.223438
Internal energy at 298.15 K (Hartree): -419.21294
Enthalpy at 298.15 K (Hartree): -419.211996
Free energy at 298.15 K (Hartree): -419.261128
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1824.654982475
Atomization energy at 298.15 K (kcal/mol): -1834.953660183
Atomization enthalpy at 298.15 K (kcal/mol): -1845.622568201
Atomization free energy at 298.15 K (kcal/mol): -1698.43468467