Molecule SMILES: CC(=O)C(=N)NCC#C
Rotational constants A, B, C (GHz): 3.42975, 0.89235, 0.81248
Dipole moment mu (Debye): 1.7934
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1445.5152
Zero-point vibrational energy (Hartree): 0.133095
Internal energy at 0 K (Hartree): -417.995288
Internal energy at 298.15 K (Hartree): -417.985168
Enthalpy at 298.15 K (Hartree): -417.984224
Free energy at 298.15 K (Hartree): -418.031825
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -1681.831424039
Atomization energy at 298.15 K (kcal/mol): -1690.590194661
Atomization enthalpy at 298.15 K (kcal/mol): -1700.073110669
Atomization free energy at 298.15 K (kcal/mol): -1568.2585701291