Molecule SMILES: O=C1NCC(CC#C)O1
Rotational constants A, B, C (GHz): 3.69962, 1.00774, 0.82407
Dipole moment mu (Debye): 4.8845
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1333.0788
Zero-point vibrational energy (Hartree): 0.124454
Internal energy at 0 K (Hartree): -437.903215
Internal energy at 298.15 K (Hartree): -437.894829
Enthalpy at 298.15 K (Hartree): -437.893884
Free energy at 298.15 K (Hartree): -437.93693
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1636.325726377
Atomization energy at 298.15 K (kcal/mol): -1645.2840448611
Atomization enthalpy at 298.15 K (kcal/mol): -1654.173337355
Atomization free energy at 298.15 K (kcal/mol): -1527.719606202