Molecule SMILES: CCC1CC(CC)C=C1
Rotational constants A, B, C (GHz): 4.63478, 0.74806, 0.68927
Dipole moment mu (Debye): 0.1796
Isotropic polarizability alpha (Bohr^3): 95.93
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1781.4129
Zero-point vibrational energy (Hartree): 0.229072
Internal energy at 0 K (Hartree): -352.382416
Internal energy at 298.15 K (Hartree): -352.372252
Enthalpy at 298.15 K (Hartree): -352.371308
Free energy at 298.15 K (Hartree): -352.417989
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -2357.6140639
Atomization energy at 298.15 K (kcal/mol): -2373.4555286051
Atomization enthalpy at 298.15 K (kcal/mol): -2387.682412653
Atomization free energy at 298.15 K (kcal/mol): -2190.824681736