Molecule SMILES: CC1C2CC(=CC12)C#C
Rotational constants A, B, C (GHz): 3.45671, 1.11756, 1.07678
Dipole moment mu (Debye): 0.893
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1217.1043
Zero-point vibrational energy (Hartree): 0.159135
Internal energy at 0 K (Hartree): -348.729838
Internal energy at 298.15 K (Hartree): -348.721414
Enthalpy at 298.15 K (Hartree): -348.72047
Free energy at 298.15 K (Hartree): -348.762582
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1949.14335544
Atomization energy at 298.15 K (kcal/mol): -1960.7453693411
Atomization enthalpy at 298.15 K (kcal/mol): -1971.414277359
Atomization free energy at 298.15 K (kcal/mol): -1820.6916356311