Molecule SMILES: C#CC12OC1CC21CN1
Rotational constants A, B, C (GHz): 2.35099, 1.77924, 1.2146
Dipole moment mu (Debye): 1.0374
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1030.3963
Zero-point vibrational energy (Hartree): 0.122879
Internal energy at 0 K (Hartree): -400.640176
Internal energy at 298.15 K (Hartree): -400.632309
Enthalpy at 298.15 K (Hartree): -400.631365
Free energy at 298.15 K (Hartree): -400.672436
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1607.9422392891
Atomization energy at 298.15 K (kcal/mol): -1617.2268624531
Atomization enthalpy at 298.15 K (kcal/mol): -1626.116782456
Atomization free energy at 298.15 K (kcal/mol): -1498.679117191