Molecule SMILES: CC(C)C1CCC=C1C
Rotational constants A, B, C (GHz): 2.11899, 1.33904, 1.07114
Dipole moment mu (Debye): 0.2637
Isotropic polarizability alpha (Bohr^3): 94.32
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1325.0394
Zero-point vibrational energy (Hartree): 0.228673
Internal energy at 0 K (Hartree): -352.387025
Internal energy at 298.15 K (Hartree): -352.376765
Enthalpy at 298.15 K (Hartree): -352.375821
Free energy at 298.15 K (Hartree): -352.421996
Heat capacity at 298.15 K (cal/mol K): 38.902
Atomization energy at 0 K (kcal/mol): -2360.506252881
Atomization energy at 298.15 K (kcal/mol): -2376.2874767221
Atomization enthalpy at 298.15 K (kcal/mol): -2390.51436077
Atomization free energy at 298.15 K (kcal/mol): -2193.339110299