Molecule SMILES: OC(C#C)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.14625, 0.9339, 0.92879
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1351.0066
Zero-point vibrational energy (Hartree): 0.145469
Internal energy at 0 K (Hartree): -439.005515
Internal energy at 298.15 K (Hartree): -438.995794
Enthalpy at 298.15 K (Hartree): -438.994849
Free energy at 298.15 K (Hartree): -439.040308
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1700.1772771631
Atomization energy at 298.15 K (kcal/mol): -1710.0749766201
Atomization enthalpy at 298.15 K (kcal/mol): -1720.150261124
Atomization free energy at 298.15 K (kcal/mol): -1578.8766499181