Molecule SMILES: C#CC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.31567, 1.31742, 1.12524
Dipole moment mu (Debye): 0.7023
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1135.5848
Zero-point vibrational energy (Hartree): 0.160344
Internal energy at 0 K (Hartree): -348.727493
Internal energy at 298.15 K (Hartree): -348.719516
Enthalpy at 298.15 K (Hartree): -348.718572
Free energy at 298.15 K (Hartree): -348.75952
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1947.671846835
Atomization energy at 298.15 K (kcal/mol): -1959.5543572591
Atomization enthalpy at 298.15 K (kcal/mol): -1970.223265277
Atomization free energy at 298.15 K (kcal/mol): -1818.7702030731