Molecule SMILES: CC12CC3C1C2C3C#C
Rotational constants A, B, C (GHz): 4.47693, 1.14849, 1.04514
Dipole moment mu (Debye): 1.016
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1196.0128
Zero-point vibrational energy (Hartree): 0.158667
Internal energy at 0 K (Hartree): -348.674118
Internal energy at 298.15 K (Hartree): -348.666034
Enthalpy at 298.15 K (Hartree): -348.66509
Free energy at 298.15 K (Hartree): -348.706305
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1914.1785539601
Atomization energy at 298.15 K (kcal/mol): -1925.9939209211
Atomization enthalpy at 298.15 K (kcal/mol): -1936.662828939
Atomization free energy at 298.15 K (kcal/mol): -1785.377311638