Molecule SMILES: CCOC=NCC#C
Rotational constants A, B, C (GHz): 3.88288, 0.98621, 0.8465
Dipole moment mu (Debye): 2.7477
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1369.1548
Zero-point vibrational energy (Hartree): 0.139204
Internal energy at 0 K (Hartree): -363.822023
Internal energy at 298.15 K (Hartree): -363.812689
Enthalpy at 298.15 K (Hartree): -363.811745
Free energy at 298.15 K (Hartree): -363.856992
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1625.558299446
Atomization energy at 298.15 K (kcal/mol): -1634.810292142
Atomization enthalpy at 298.15 K (kcal/mol): -1644.293835659
Atomization free energy at 298.15 K (kcal/mol): -1513.751255862