Molecule SMILES: O=CCC(NC=O)C#C
Rotational constants A, B, C (GHz): 2.07576, 1.24979, 0.85923
Dipole moment mu (Debye): 4.2706
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1308.4888
Zero-point vibrational energy (Hartree): 0.120811
Internal energy at 0 K (Hartree): -437.878273
Internal energy at 298.15 K (Hartree): -437.868392
Enthalpy at 298.15 K (Hartree): -437.867448
Free energy at 298.15 K (Hartree): -437.914658
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1620.674396899
Atomization energy at 298.15 K (kcal/mol): -1628.694589428
Atomization enthalpy at 298.15 K (kcal/mol): -1637.5845094311
Atomization free energy at 298.15 K (kcal/mol): -1513.743725754