Molecule SMILES: C#CC12OC1C1NC21
Rotational constants A, B, C (GHz): 5.31731, 1.69038, 1.51559
Dipole moment mu (Debye): 3.3315
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 819.3403
Zero-point vibrational energy (Hartree): 0.093813
Internal energy at 0 K (Hartree): -361.315478
Internal energy at 298.15 K (Hartree): -361.309011
Enthalpy at 298.15 K (Hartree): -361.308066
Free energy at 298.15 K (Hartree): -361.345827
Heat capacity at 298.15 K (cal/mol K): 25.588
Atomization energy at 0 K (kcal/mol): -1308.381992869
Atomization energy at 298.15 K (kcal/mol): -1315.878842892
Atomization enthalpy at 298.15 K (kcal/mol): -1322.98977488
Atomization free energy at 298.15 K (kcal/mol): -1220.417781249