Molecule SMILES: OCC1(NCC1O)C#C
Rotational constants A, B, C (GHz): 1.94498, 1.43773, 1.21051
Dipole moment mu (Debye): 2.2377
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1144.8456
Zero-point vibrational energy (Hartree): 0.146229
Internal energy at 0 K (Hartree): -439.011077
Internal energy at 298.15 K (Hartree): -439.001703
Enthalpy at 298.15 K (Hartree): -439.000759
Free energy at 298.15 K (Hartree): -439.045264
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1703.667482221
Atomization energy at 298.15 K (kcal/mol): -1713.782927301
Atomization enthalpy at 298.15 K (kcal/mol): -1723.858839314
Atomization free energy at 298.15 K (kcal/mol): -1581.986584522