Molecule SMILES: CC(CC1CCC1)C#C
Rotational constants A, B, C (GHz): 3.98171, 0.77493, 0.68172
Dipole moment mu (Debye): 0.7745
Isotropic polarizability alpha (Bohr^3): 92.46
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1698.547
Zero-point vibrational energy (Hartree): 0.204425
Internal energy at 0 K (Hartree): -351.116946
Internal energy at 298.15 K (Hartree): -351.106823
Enthalpy at 298.15 K (Hartree): -351.105879
Free energy at 298.15 K (Hartree): -351.152603
Heat capacity at 298.15 K (cal/mol K): 37.86
Atomization energy at 0 K (kcal/mol): -2191.371869584
Atomization energy at 298.15 K (kcal/mol): -2205.4619566701
Atomization enthalpy at 298.15 K (kcal/mol): -2218.502848708
Atomization free energy at 298.15 K (kcal/mol): -2038.0061599481