Molecule SMILES: COC(=O)CNCC#C
Rotational constants A, B, C (GHz): 5.24442, 0.66455, 0.62703
Dipole moment mu (Debye): 2.1296
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1766.7649
Zero-point vibrational energy (Hartree): 0.144869
Internal energy at 0 K (Hartree): -439.065511
Internal energy at 298.15 K (Hartree): -439.055094
Enthalpy at 298.15 K (Hartree): -439.05415
Free energy at 298.15 K (Hartree): -439.102472
Heat capacity at 298.15 K (cal/mol K): 35.584
Atomization energy at 0 K (kcal/mol): -1737.8253071271
Atomization energy at 298.15 K (kcal/mol): -1747.28626032
Atomization enthalpy at 298.15 K (kcal/mol): -1757.362172333
Atomization free energy at 298.15 K (kcal/mol): -1617.885119394