Molecule SMILES: CC1CC1(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.33321, 1.35718, 0.99593
Dipole moment mu (Debye): 0.7182
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1281.6465
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -349.898839
Internal energy at 298.15 K (Hartree): -349.889251
Enthalpy at 298.15 K (Hartree): -349.888306
Free energy at 298.15 K (Hartree): -349.933108
Heat capacity at 298.15 K (cal/mol K): 36.792
Atomization energy at 0 K (kcal/mol): -2054.8503840351
Atomization energy at 298.15 K (kcal/mol): -2067.4990829481
Atomization enthalpy at 298.15 K (kcal/mol): -2079.353355467
Atomization free energy at 298.15 K (kcal/mol): -1913.9846536791