Molecule SMILES: Cc1c[nH]c(c1C#C)O
Rotational constants A, B, C (GHz): 1.98547, 1.88168, 0.97189
Dipole moment mu (Debye): 1.493
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1162.7843
Zero-point vibrational energy (Hartree): 0.123227
Internal energy at 0 K (Hartree): -400.764471
Internal energy at 298.15 K (Hartree): -400.755423
Enthalpy at 298.15 K (Hartree): -400.754479
Free energy at 298.15 K (Hartree): -400.797879
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1685.938470444
Atomization energy at 298.15 K (kcal/mol): -1694.4820054791
Atomization enthalpy at 298.15 K (kcal/mol): -1703.371925482
Atomization free energy at 298.15 K (kcal/mol): -1577.395728678