Molecule SMILES: CC1=CC(CC1)C#C
Rotational constants A, B, C (GHz): 4.6466, 1.28549, 1.07979
Dipole moment mu (Debye): 1.1395
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1122.0501
Zero-point vibrational energy (Hartree): 0.15322
Internal energy at 0 K (Hartree): -310.657323
Internal energy at 298.15 K (Hartree): -310.649124
Enthalpy at 298.15 K (Hartree): -310.64818
Free energy at 298.15 K (Hartree): -310.689791
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1807.487591253
Atomization energy at 298.15 K (kcal/mol): -1818.341614426
Atomization enthalpy at 298.15 K (kcal/mol): -1828.418153948
Atomization free energy at 298.15 K (kcal/mol): -1687.9897973651