Molecule SMILES: O=CC(NC1CC1)C#C
Rotational constants A, B, C (GHz): 2.91809, 1.05527, 0.84886
Dipole moment mu (Debye): 1.5218
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1369.4584
Zero-point vibrational energy (Hartree): 0.144782
Internal energy at 0 K (Hartree): -401.88456
Internal energy at 298.15 K (Hartree): -401.874944
Enthalpy at 298.15 K (Hartree): -401.874
Free energy at 298.15 K (Hartree): -401.920099
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1760.952778831
Atomization energy at 298.15 K (kcal/mol): -1770.916994242
Atomization enthalpy at 298.15 K (kcal/mol): -1780.992906255
Atomization free energy at 298.15 K (kcal/mol): -1640.376296972