Molecule SMILES: C#CCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.50095, 1.14405, 1.07215
Dipole moment mu (Debye): 0.6379
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1221.4236
Zero-point vibrational energy (Hartree): 0.183678
Internal energy at 0 K (Hartree): -349.919196
Internal energy at 298.15 K (Hartree): -349.910998
Enthalpy at 298.15 K (Hartree): -349.910054
Free energy at 298.15 K (Hartree): -349.951957
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -2067.624584748
Atomization energy at 298.15 K (kcal/mol): -2081.1455211711
Atomization enthalpy at 298.15 K (kcal/mol): -2093.000421199
Atomization free energy at 298.15 K (kcal/mol): -1925.8125708201