Molecule SMILES: C#CCc1cc(no1)O
Rotational constants A, B, C (GHz): 4.90662, 0.89152, 0.85439
Dipole moment mu (Debye): 1.7724
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1325.5653
Zero-point vibrational energy (Hartree): 0.099903
Internal energy at 0 K (Hartree): -436.647515
Internal energy at 298.15 K (Hartree): -436.639424
Enthalpy at 298.15 K (Hartree): -436.63848
Free energy at 298.15 K (Hartree): -436.681273
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1476.214294991
Atomization energy at 298.15 K (kcal/mol): -1483.580623142
Atomization enthalpy at 298.15 K (kcal/mol): -1491.284551135
Atomization free energy at 298.15 K (kcal/mol): -1381.006119475