Molecule SMILES: CC(C)C(=O)NCC#C
Rotational constants A, B, C (GHz): 3.57068, 0.76136, 0.71688
Dipole moment mu (Debye): 3.0744
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1665.1859
Zero-point vibrational energy (Hartree): 0.168109
Internal energy at 0 K (Hartree): -403.153922
Internal energy at 298.15 K (Hartree): -403.143126
Enthalpy at 298.15 K (Hartree): -403.142182
Free energy at 298.15 K (Hartree): -403.191213
Heat capacity at 298.15 K (cal/mol K): 38.218
Atomization energy at 0 K (kcal/mol): -1929.6372381751
Atomization energy at 298.15 K (kcal/mol): -1940.638098454
Atomization enthalpy at 298.15 K (kcal/mol): -1951.900002477
Atomization free energy at 298.15 K (kcal/mol): -1796.7891903121