Molecule SMILES: OCC1(CC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.44343, 1.33989, 1.05199
Dipole moment mu (Debye): 1.2571
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1162.9189
Zero-point vibrational energy (Hartree): 0.122166
Internal energy at 0 K (Hartree): -437.841585
Internal energy at 298.15 K (Hartree): -437.832767
Enthalpy at 298.15 K (Hartree): -437.831823
Free energy at 298.15 K (Hartree): -437.875281
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1597.6523467071
Atomization energy at 298.15 K (kcal/mol): -1606.339581303
Atomization enthalpy at 298.15 K (kcal/mol): -1615.229501306
Atomization free energy at 298.15 K (kcal/mol): -1489.0343038611