Molecule SMILES: CC#CC1OC(=N)C1C
Rotational constants A, B, C (GHz): 3.33253, 0.91041, 0.81247
Dipole moment mu (Debye): 3.2201
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1475.7174
Zero-point vibrational energy (Hartree): 0.145669
Internal energy at 0 K (Hartree): -401.929755
Internal energy at 298.15 K (Hartree): -401.919888
Enthalpy at 298.15 K (Hartree): -401.918944
Free energy at 298.15 K (Hartree): -401.9671
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1789.3130480861
Atomization energy at 298.15 K (kcal/mol): -1799.119758738
Atomization enthalpy at 298.15 K (kcal/mol): -1809.195670751
Atomization free energy at 298.15 K (kcal/mol): -1669.8698474811