Molecule SMILES: CC1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.78484, 2.04677, 1.39686
Dipole moment mu (Debye): 0.6802
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 939.4181
Zero-point vibrational energy (Hartree): 0.15352
Internal energy at 0 K (Hartree): -310.649626
Internal energy at 298.15 K (Hartree): -310.641641
Enthalpy at 298.15 K (Hartree): -310.640696
Free energy at 298.15 K (Hartree): -310.68178
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1802.65765448
Atomization energy at 298.15 K (kcal/mol): -1813.6459645791
Atomization enthalpy at 298.15 K (kcal/mol): -1823.721876592
Atomization free energy at 298.15 K (kcal/mol): -1682.962822766