Molecule SMILES: CC#Cc1ccoc1N
Rotational constants A, B, C (GHz): 3.68229, 0.95687, 0.76381
Dipole moment mu (Debye): 1.5442
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1455.5661
Zero-point vibrational energy (Hartree): 0.124088
Internal energy at 0 K (Hartree): -400.760463
Internal energy at 298.15 K (Hartree): -400.7514
Enthalpy at 298.15 K (Hartree): -400.750456
Free energy at 298.15 K (Hartree): -400.795725
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1683.4234143721
Atomization energy at 298.15 K (kcal/mol): -1691.957536772
Atomization enthalpy at 298.15 K (kcal/mol): -1700.847456775
Atomization free energy at 298.15 K (kcal/mol): -1576.0440742921