Molecule SMILES: CCC(CC1CC1)C#C
Rotational constants A, B, C (GHz): 2.60644, 0.91485, 0.71792
Dipole moment mu (Debye): 0.7464
Isotropic polarizability alpha (Bohr^3): 92.26
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1642.8818
Zero-point vibrational energy (Hartree): 0.203798
Internal energy at 0 K (Hartree): -351.115338
Internal energy at 298.15 K (Hartree): -351.104832
Enthalpy at 298.15 K (Hartree): -351.103888
Free energy at 298.15 K (Hartree): -351.151358
Heat capacity at 298.15 K (cal/mol K): 38.915
Atomization energy at 0 K (kcal/mol): -2190.3628351121
Atomization energy at 298.15 K (kcal/mol): -2204.2125862511
Atomization enthalpy at 298.15 K (kcal/mol): -2217.253478289
Atomization free energy at 298.15 K (kcal/mol): -2037.2249112431