Molecule SMILES: CC(=NC)OCC#C
Rotational constants A, B, C (GHz): 5.36066, 0.98276, 0.84348
Dipole moment mu (Debye): 1.1955
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1343.9237
Zero-point vibrational energy (Hartree): 0.138331
Internal energy at 0 K (Hartree): -363.829897
Internal energy at 298.15 K (Hartree): -363.820116
Enthalpy at 298.15 K (Hartree): -363.819172
Free energy at 298.15 K (Hartree): -363.865546
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1630.499305312
Atomization energy at 298.15 K (kcal/mol): -1639.470801485
Atomization enthalpy at 298.15 K (kcal/mol): -1648.954345002
Atomization free energy at 298.15 K (kcal/mol): -1519.118967848