Molecule SMILES: CC(C)N=COCC#C
Rotational constants A, B, C (GHz): 6.01927, 0.53307, 0.51743
Dipole moment mu (Debye): 2.6937
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 2164.6248
Zero-point vibrational energy (Hartree): 0.166389
Internal energy at 0 K (Hartree): -403.109166
Internal energy at 298.15 K (Hartree): -403.099138
Enthalpy at 298.15 K (Hartree): -403.098194
Free energy at 298.15 K (Hartree): -403.144659
Heat capacity at 298.15 K (cal/mol K): 36.056
Atomization energy at 0 K (kcal/mol): -1901.5524453711
Atomization energy at 298.15 K (kcal/mol): -1913.0352325621
Atomization enthalpy at 298.15 K (kcal/mol): -1924.297136585
Atomization free energy at 298.15 K (kcal/mol): -1767.576136326