Molecule SMILES: C#CC12NC1CC1OC21
Rotational constants A, B, C (GHz): 3.38483, 1.42886, 1.24486
Dipole moment mu (Debye): 2.8916
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1021.6695
Zero-point vibrational energy (Hartree): 0.124452
Internal energy at 0 K (Hartree): -400.669609
Internal energy at 298.15 K (Hartree): -400.662335
Enthalpy at 298.15 K (Hartree): -400.661391
Free energy at 298.15 K (Hartree): -400.701079
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1626.411711686
Atomization energy at 298.15 K (kcal/mol): -1636.068447687
Atomization enthalpy at 298.15 K (kcal/mol): -1644.95836769
Atomization free energy at 298.15 K (kcal/mol): -1516.652857478