Molecule SMILES: CCC1CC(C)C=C1C
Rotational constants A, B, C (GHz): 2.06691, 1.23226, 0.83335
Dipole moment mu (Debye): 0.3056
Isotropic polarizability alpha (Bohr^3): 96.18
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1513.5614
Zero-point vibrational energy (Hartree): 0.228478
Internal energy at 0 K (Hartree): -352.390251
Internal energy at 298.15 K (Hartree): -352.379946
Enthalpy at 298.15 K (Hartree): -352.379001
Free energy at 298.15 K (Hartree): -352.425295
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -2362.530596915
Atomization energy at 298.15 K (kcal/mol): -2378.2835828511
Atomization enthalpy at 298.15 K (kcal/mol): -2392.50983939
Atomization free energy at 298.15 K (kcal/mol): -2195.4092624901