Molecule SMILES: CCC1C=CCC1(C)C
Rotational constants A, B, C (GHz): 2.18821, 1.3373, 1.04658
Dipole moment mu (Debye): 0.117
Isotropic polarizability alpha (Bohr^3): 93.62
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1330.5047
Zero-point vibrational energy (Hartree): 0.228436
Internal energy at 0 K (Hartree): -352.380931
Internal energy at 298.15 K (Hartree): -352.370965
Enthalpy at 298.15 K (Hartree): -352.370021
Free energy at 298.15 K (Hartree): -352.415077
Heat capacity at 298.15 K (cal/mol K): 39.08
Atomization energy at 0 K (kcal/mol): -2356.682213035
Atomization energy at 298.15 K (kcal/mol): -2372.6479245221
Atomization enthalpy at 298.15 K (kcal/mol): -2386.87480857
Atomization free energy at 298.15 K (kcal/mol): -2188.9973755281