Molecule SMILES: C#CC12CC(N1)C21CO1
Rotational constants A, B, C (GHz): 2.50817, 1.64369, 1.26766
Dipole moment mu (Debye): 1.0195
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1022.7975
Zero-point vibrational energy (Hartree): 0.123409
Internal energy at 0 K (Hartree): -400.608718
Internal energy at 298.15 K (Hartree): -400.601135
Enthalpy at 298.15 K (Hartree): -400.600191
Free energy at 298.15 K (Hartree): -400.640617
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1588.202061167
Atomization energy at 298.15 K (kcal/mol): -1597.6648968871
Atomization enthalpy at 298.15 K (kcal/mol): -1606.55481689
Atomization free energy at 298.15 K (kcal/mol): -1478.7124083201