Molecule SMILES: CC1(CC#C)CC=CC1
Rotational constants A, B, C (GHz): 2.88988, 1.17616, 1.0664
Dipole moment mu (Debye): 0.5936
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1241.2193
Zero-point vibrational energy (Hartree): 0.181474
Internal energy at 0 K (Hartree): -349.940384
Internal energy at 298.15 K (Hartree): -349.931226
Enthalpy at 298.15 K (Hartree): -349.930281
Free energy at 298.15 K (Hartree): -349.97395
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -2080.92024544
Atomization energy at 298.15 K (kcal/mol): -2093.8387732231
Atomization enthalpy at 298.15 K (kcal/mol): -2105.693045742
Atomization free energy at 298.15 K (kcal/mol): -1939.6133762571