Molecule SMILES: CC1CC2CC12CC#C
Rotational constants A, B, C (GHz): 2.693, 1.25389, 1.01803
Dipole moment mu (Debye): 0.6407
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1256.5537
Zero-point vibrational energy (Hartree): 0.181202
Internal energy at 0 K (Hartree): -349.898366
Internal energy at 298.15 K (Hartree): -349.889095
Enthalpy at 298.15 K (Hartree): -349.888151
Free energy at 298.15 K (Hartree): -349.9324
Heat capacity at 298.15 K (cal/mol K): 35.68
Atomization energy at 0 K (kcal/mol): -2054.5535722781
Atomization energy at 298.15 K (kcal/mol): -2067.4011915441
Atomization enthalpy at 298.15 K (kcal/mol): -2079.256091572
Atomization free energy at 298.15 K (kcal/mol): -1913.540377307