Molecule SMILES: CCC1CC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.85089, 0.98944, 0.79077
Dipole moment mu (Debye): 0.2803
Isotropic polarizability alpha (Bohr^3): 96.53
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1585.9803
Zero-point vibrational energy (Hartree): 0.228435
Internal energy at 0 K (Hartree): -352.390271
Internal energy at 298.15 K (Hartree): -352.379918
Enthalpy at 298.15 K (Hartree): -352.378974
Free energy at 298.15 K (Hartree): -352.425466
Heat capacity at 298.15 K (cal/mol K): 39.073
Atomization energy at 0 K (kcal/mol): -2362.543147095
Atomization energy at 298.15 K (kcal/mol): -2378.2660125991
Atomization enthalpy at 298.15 K (kcal/mol): -2392.492896647
Atomization free energy at 298.15 K (kcal/mol): -2195.516566529