Molecule SMILES: C#CC1=CCCC2CC12
Rotational constants A, B, C (GHz): 2.98043, 1.36133, 1.00435
Dipole moment mu (Debye): 1.0199
Isotropic polarizability alpha (Bohr^3): 90.68
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1197.2646
Zero-point vibrational energy (Hartree): 0.160339
Internal energy at 0 K (Hartree): -348.729502
Internal energy at 298.15 K (Hartree): -348.72141
Enthalpy at 298.15 K (Hartree): -348.720466
Free energy at 298.15 K (Hartree): -348.76198
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1948.9325124161
Atomization energy at 298.15 K (kcal/mol): -1960.7428593051
Atomization enthalpy at 298.15 K (kcal/mol): -1971.411767323
Atomization free energy at 298.15 K (kcal/mol): -1820.3138752131