Molecule SMILES: CC#Cc1cc([nH]c1)C
Rotational constants A, B, C (GHz): 6.13149, 0.71581, 0.64614
Dipole moment mu (Debye): 2.1717
Isotropic polarizability alpha (Bohr^3): 95.15
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1749.4863
Zero-point vibrational energy (Hartree): 0.147323
Internal energy at 0 K (Hartree): -364.842325
Internal energy at 298.15 K (Hartree): -364.832683
Enthalpy at 298.15 K (Hartree): -364.831739
Free energy at 298.15 K (Hartree): -364.8788
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1871.1257889791
Atomization energy at 298.15 K (kcal/mol): -1881.074316665
Atomization enthalpy at 298.15 K (kcal/mol): -1891.150228678
Atomization free energy at 298.15 K (kcal/mol): -1751.3926792161