Molecule SMILES: C#Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 9.43113, 1.98609, 1.6406
Dipole moment mu (Debye): 2.7542
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 695.3336
Zero-point vibrational energy (Hartree): 0.080184
Internal energy at 0 K (Hartree): -302.286171
Internal energy at 298.15 K (Hartree): -302.280451
Enthalpy at 298.15 K (Hartree): -302.279507
Free energy at 298.15 K (Hartree): -302.315481
Heat capacity at 298.15 K (cal/mol K): 21.442
Atomization energy at 0 K (kcal/mol): -1181.911318973
Atomization energy at 298.15 K (kcal/mol): -1188.0991852221
Atomization enthalpy at 298.15 K (kcal/mol): -1194.025380218
Atomization free energy at 298.15 K (kcal/mol): -1109.055641546