Molecule SMILES: C#Cc1cc(cnc1)O
Rotational constants A, B, C (GHz): 3.54775, 1.20722, 0.90073
Dipole moment mu (Debye): 3.0858
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1198.6261
Zero-point vibrational energy (Hartree): 0.101698
Internal energy at 0 K (Hartree): -399.57562
Internal energy at 298.15 K (Hartree): -399.568123
Enthalpy at 298.15 K (Hartree): -399.567179
Free energy at 298.15 K (Hartree): -399.607474
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1567.7753881991
Atomization energy at 298.15 K (kcal/mol): -1575.515084205
Atomization enthalpy at 298.15 K (kcal/mol): -1583.219012198
Atomization free energy at 298.15 K (kcal/mol): -1471.6284592191