Molecule SMILES: CC1CC(C)(C=C1)C#C
Rotational constants A, B, C (GHz): 2.78161, 1.14885, 1.08258
Dipole moment mu (Debye): 0.6493
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1276.793
Zero-point vibrational energy (Hartree): 0.180987
Internal energy at 0 K (Hartree): -349.940977
Internal energy at 298.15 K (Hartree): -349.931476
Enthalpy at 298.15 K (Hartree): -349.930532
Free energy at 298.15 K (Hartree): -349.974884
Heat capacity at 298.15 K (cal/mol K): 36.749
Atomization energy at 0 K (kcal/mol): -2081.292358277
Atomization energy at 298.15 K (kcal/mol): -2093.9956504731
Atomization enthalpy at 298.15 K (kcal/mol): -2105.850550501
Atomization free energy at 298.15 K (kcal/mol): -1940.199469663