Molecule SMILES: OCC1NC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.8124, 0.87003, 0.83045
Dipole moment mu (Debye): 4.0778
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1397.6457
Zero-point vibrational energy (Hartree): 0.122223
Internal energy at 0 K (Hartree): -437.82165
Internal energy at 298.15 K (Hartree): -437.81231
Enthalpy at 298.15 K (Hartree): -437.811366
Free energy at 298.15 K (Hartree): -437.856952
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1585.142954792
Atomization energy at 298.15 K (kcal/mol): -1593.50262969
Atomization enthalpy at 298.15 K (kcal/mol): -1602.392549693
Atomization free energy at 298.15 K (kcal/mol): -1477.5326914