Molecule SMILES: C1C(CO1)(C#CCO)N
Rotational constants A, B, C (GHz): 3.92815, 0.70964, 0.66367
Dipole moment mu (Debye): 3.2374
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1702.7852
Zero-point vibrational energy (Hartree): 0.146087
Internal energy at 0 K (Hartree): -439.007857
Internal energy at 298.15 K (Hartree): -438.997765
Enthalpy at 298.15 K (Hartree): -438.996821
Free energy at 298.15 K (Hartree): -439.045206
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1701.646903241
Atomization energy at 298.15 K (kcal/mol): -1711.311796859
Atomization enthalpy at 298.15 K (kcal/mol): -1721.387708872
Atomization free energy at 298.15 K (kcal/mol): -1581.950189