Molecule SMILES: CC(=O)NC=NCC#C
Rotational constants A, B, C (GHz): 3.79628, 0.75497, 0.63465
Dipole moment mu (Debye): 2.2065
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1708.7943
Zero-point vibrational energy (Hartree): 0.133115
Internal energy at 0 K (Hartree): -418.011484
Internal energy at 298.15 K (Hartree): -418.001354
Enthalpy at 298.15 K (Hartree): -418.00041
Free energy at 298.15 K (Hartree): -418.047955
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1691.994559803
Atomization energy at 298.15 K (kcal/mol): -1700.747055335
Atomization enthalpy at 298.15 K (kcal/mol): -1710.229971343
Atomization free energy at 298.15 K (kcal/mol): -1578.380290299