Molecule SMILES: CCC1CCC(C)C=C1
Rotational constants A, B, C (GHz): 3.34302, 0.9425, 0.84454
Dipole moment mu (Debye): 0.2141
Isotropic polarizability alpha (Bohr^3): 95.52
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1534.4044
Zero-point vibrational energy (Hartree): 0.230149
Internal energy at 0 K (Hartree): -352.386741
Internal energy at 298.15 K (Hartree): -352.377011
Enthalpy at 298.15 K (Hartree): -352.376066
Free energy at 298.15 K (Hartree): -352.421235
Heat capacity at 298.15 K (cal/mol K): 37.638
Atomization energy at 0 K (kcal/mol): -2360.328040325
Atomization energy at 298.15 K (kcal/mol): -2376.4418439361
Atomization enthalpy at 298.15 K (kcal/mol): -2390.668100475
Atomization free energy at 298.15 K (kcal/mol): -2192.8615759501