Molecule SMILES: C#Cc1cc(ccn1)O
Rotational constants A, B, C (GHz): 3.54337, 1.22317, 0.90929
Dipole moment mu (Debye): 2.7106
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1190.6938
Zero-point vibrational energy (Hartree): 0.101859
Internal energy at 0 K (Hartree): -399.578036
Internal energy at 298.15 K (Hartree): -399.570626
Enthalpy at 298.15 K (Hartree): -399.569682
Free energy at 298.15 K (Hartree): -399.609825
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1569.291449943
Atomization energy at 298.15 K (kcal/mol): -1577.0857392321
Atomization enthalpy at 298.15 K (kcal/mol): -1584.789667225
Atomization free energy at 298.15 K (kcal/mol): -1473.1037328781