Molecule SMILES: CC(=NCC#C)NC=O
Rotational constants A, B, C (GHz): 3.98167, 0.80545, 0.74514
Dipole moment mu (Debye): 1.2651
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1515.1691
Zero-point vibrational energy (Hartree): 0.133495
Internal energy at 0 K (Hartree): -418.000773
Internal energy at 298.15 K (Hartree): -417.990871
Enthalpy at 298.15 K (Hartree): -417.989927
Free energy at 298.15 K (Hartree): -418.036659
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1685.273310904
Atomization energy at 298.15 K (kcal/mol): -1694.168878488
Atomization enthalpy at 298.15 K (kcal/mol): -1703.651794496
Atomization free energy at 298.15 K (kcal/mol): -1571.291948635