Molecule SMILES: C#CC12CC(O1)C1NC21
Rotational constants A, B, C (GHz): 3.36961, 1.56922, 1.32316
Dipole moment mu (Debye): 3.2227
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 971.3207
Zero-point vibrational energy (Hartree): 0.124694
Internal energy at 0 K (Hartree): -400.637391
Internal energy at 298.15 K (Hartree): -400.630506
Enthalpy at 298.15 K (Hartree): -400.629562
Free energy at 298.15 K (Hartree): -400.668415
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1606.194626724
Atomization energy at 298.15 K (kcal/mol): -1616.0954637261
Atomization enthalpy at 298.15 K (kcal/mol): -1624.985383729
Atomization free energy at 298.15 K (kcal/mol): -1496.155903502