Molecule SMILES: OCC1NC1(CO)C#C
Rotational constants A, B, C (GHz): 2.34573, 1.17579, 0.8917
Dipole moment mu (Debye): 2.5225
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1315.5584
Zero-point vibrational energy (Hartree): 0.145995
Internal energy at 0 K (Hartree): -439.011554
Internal energy at 298.15 K (Hartree): -439.001867
Enthalpy at 298.15 K (Hartree): -439.000922
Free energy at 298.15 K (Hartree): -439.046212
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -1703.966804014
Atomization energy at 298.15 K (kcal/mol): -1713.8858387771
Atomization enthalpy at 298.15 K (kcal/mol): -1723.961123281
Atomization free energy at 298.15 K (kcal/mol): -1582.581463054