Molecule SMILES: C#CC12OC1CC1NC21
Rotational constants A, B, C (GHz): 3.40534, 1.43564, 1.23694
Dipole moment mu (Debye): 3.1755
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1025.5174
Zero-point vibrational energy (Hartree): 0.124329
Internal energy at 0 K (Hartree): -400.667762
Internal energy at 298.15 K (Hartree): -400.660492
Enthalpy at 298.15 K (Hartree): -400.659548
Free energy at 298.15 K (Hartree): -400.69923
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1625.252702563
Atomization energy at 298.15 K (kcal/mol): -1634.9119486
Atomization enthalpy at 298.15 K (kcal/mol): -1643.801868603
Atomization free energy at 298.15 K (kcal/mol): -1515.492593337