Molecule SMILES: CC1C2CCC12CC#C
Rotational constants A, B, C (GHz): 2.72486, 1.16084, 1.02126
Dipole moment mu (Debye): 0.6609
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1286.1803
Zero-point vibrational energy (Hartree): 0.181347
Internal energy at 0 K (Hartree): -349.896955
Internal energy at 298.15 K (Hartree): -349.887654
Enthalpy at 298.15 K (Hartree): -349.88671
Free energy at 298.15 K (Hartree): -349.931104
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -2053.668157079
Atomization energy at 298.15 K (kcal/mol): -2066.4969510751
Atomization enthalpy at 298.15 K (kcal/mol): -2078.351851103
Atomization free energy at 298.15 K (kcal/mol): -1912.7271256431