Molecule SMILES: C#CCOc1cc[nH]n1
Rotational constants A, B, C (GHz): 7.45189, 0.80063, 0.7262
Dipole moment mu (Debye): 2.2762
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1469.2948
Zero-point vibrational energy (Hartree): 0.112693
Internal energy at 0 K (Hartree): -416.778817
Internal energy at 298.15 K (Hartree): -416.770564
Enthalpy at 298.15 K (Hartree): -416.76962
Free energy at 298.15 K (Hartree): -416.81244
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1546.336543214
Atomization energy at 298.15 K (kcal/mol): -1554.489767651
Atomization enthalpy at 298.15 K (kcal/mol): -1562.786691649
Atomization free energy at 298.15 K (kcal/mol): -1444.30608985