Molecule SMILES: C#CC12CC3OC3C1N2
Rotational constants A, B, C (GHz): 4.26477, 1.3005, 1.15868
Dipole moment mu (Debye): 2.5117
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1047.1451
Zero-point vibrational energy (Hartree): 0.124882
Internal energy at 0 K (Hartree): -400.67437
Internal energy at 298.15 K (Hartree): -400.667187
Enthalpy at 298.15 K (Hartree): -400.666243
Free energy at 298.15 K (Hartree): -400.705747
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1629.3992820351
Atomization energy at 298.15 K (kcal/mol): -1639.1131213551
Atomization enthalpy at 298.15 K (kcal/mol): -1648.003041358
Atomization free energy at 298.15 K (kcal/mol): -1519.58206949