Molecule SMILES: C#CC12CC3NC3C1O2
Rotational constants A, B, C (GHz): 4.38566, 1.28641, 1.15007
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1058.6838
Zero-point vibrational energy (Hartree): 0.12437
Internal energy at 0 K (Hartree): -400.667467
Internal energy at 298.15 K (Hartree): -400.660193
Enthalpy at 298.15 K (Hartree): -400.659249
Free energy at 298.15 K (Hartree): -400.698936
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1625.067587408
Atomization energy at 298.15 K (kcal/mol): -1634.7243234091
Atomization enthalpy at 298.15 K (kcal/mol): -1643.614243412
Atomization free energy at 298.15 K (kcal/mol): -1515.3081056911