Molecule SMILES: C#CC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.79182, 2.05684, 1.89676
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 738.005
Zero-point vibrational energy (Hartree): 0.09606
Internal energy at 0 K (Hartree): -361.415872
Internal energy at 298.15 K (Hartree): -361.409531
Enthalpy at 298.15 K (Hartree): -361.408586
Free energy at 298.15 K (Hartree): -361.446309
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1371.380131415
Atomization energy at 298.15 K (kcal/mol): -1378.9560475721
Atomization enthalpy at 298.15 K (kcal/mol): -1386.06697956
Atomization free energy at 298.15 K (kcal/mol): -1283.471140587