Molecule SMILES: CC#CC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.1314, 0.91426, 0.84664
Dipole moment mu (Debye): 0.2945
Isotropic polarizability alpha (Bohr^3): 91.97
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1450.872
Zero-point vibrational energy (Hartree): 0.159211
Internal energy at 0 K (Hartree): -348.733522
Internal energy at 298.15 K (Hartree): -348.724743
Enthalpy at 298.15 K (Hartree): -348.723799
Free energy at 298.15 K (Hartree): -348.76802
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1951.455098596
Atomization energy at 298.15 K (kcal/mol): -1962.8343468021
Atomization enthalpy at 298.15 K (kcal/mol): -1973.50325482
Atomization free energy at 298.15 K (kcal/mol): -1824.104029573