Molecule SMILES: CC(OCC#C)C(N)=O
Rotational constants A, B, C (GHz): 2.64338, 0.97839, 0.917
Dipole moment mu (Debye): 2.7941
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1364.7714
Zero-point vibrational energy (Hartree): 0.144545
Internal energy at 0 K (Hartree): -439.075608
Internal energy at 298.15 K (Hartree): -439.06532
Enthalpy at 298.15 K (Hartree): -439.064376
Free energy at 298.15 K (Hartree): -439.111738
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -1744.1612655001
Atomization energy at 298.15 K (kcal/mol): -1753.7031673541
Atomization enthalpy at 298.15 K (kcal/mol): -1763.779079367
Atomization free energy at 298.15 K (kcal/mol): -1623.6996177881