Molecule SMILES: C#Cc1cnccc1O
Rotational constants A, B, C (GHz): 3.10127, 1.5184, 1.01933
Dipole moment mu (Debye): 2.2511
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1079.8362
Zero-point vibrational energy (Hartree): 0.102286
Internal energy at 0 K (Hartree): -399.584333
Internal energy at 298.15 K (Hartree): -399.577004
Enthalpy at 298.15 K (Hartree): -399.57606
Free energy at 298.15 K (Hartree): -399.616013
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1573.242874116
Atomization energy at 298.15 K (kcal/mol): -1581.087991634
Atomization enthalpy at 298.15 K (kcal/mol): -1588.791919627
Atomization free energy at 298.15 K (kcal/mol): -1476.98675857