Molecule SMILES: CC#CC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.18122, 1.0127, 0.90435
Dipole moment mu (Debye): 0.811
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1314.7275
Zero-point vibrational energy (Hartree): 0.122898
Internal energy at 0 K (Hartree): -400.602677
Internal energy at 298.15 K (Hartree): -400.594615
Enthalpy at 298.15 K (Hartree): -400.59367
Free energy at 298.15 K (Hartree): -400.637421
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1584.4112792981
Atomization energy at 298.15 K (kcal/mol): -1593.573538207
Atomization enthalpy at 298.15 K (kcal/mol): -1602.462830701
Atomization free energy at 298.15 K (kcal/mol): -1476.706889556