Molecule SMILES: CC1C2CC2C1(C)C#C
Rotational constants A, B, C (GHz): 2.35656, 1.41487, 1.27413
Dipole moment mu (Debye): 0.6364
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1148.5125
Zero-point vibrational energy (Hartree): 0.180732
Internal energy at 0 K (Hartree): -349.896847
Internal energy at 298.15 K (Hartree): -349.887538
Enthalpy at 298.15 K (Hartree): -349.886593
Free energy at 298.15 K (Hartree): -349.930064
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -2053.600386107
Atomization energy at 298.15 K (kcal/mol): -2066.4241600311
Atomization enthalpy at 298.15 K (kcal/mol): -2078.27843255
Atomization free energy at 298.15 K (kcal/mol): -1912.0745162831