Molecule SMILES: CCC1CCC=C(C)C1
Rotational constants A, B, C (GHz): 2.37415, 1.12966, 0.81076
Dipole moment mu (Debye): 0.208
Isotropic polarizability alpha (Bohr^3): 95.65
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1528.9581
Zero-point vibrational energy (Hartree): 0.229739
Internal energy at 0 K (Hartree): -352.393777
Internal energy at 298.15 K (Hartree): -352.38392
Enthalpy at 298.15 K (Hartree): -352.382975
Free energy at 298.15 K (Hartree): -352.428285
Heat capacity at 298.15 K (cal/mol K): 37.896
Atomization energy at 0 K (kcal/mol): -2364.743193649
Atomization energy at 298.15 K (kcal/mol): -2380.7773036171
Atomization enthalpy at 298.15 K (kcal/mol): -2395.003560156
Atomization free energy at 298.15 K (kcal/mol): -2197.2855144001