Molecule SMILES: CCC1(C)CC(C)C=C1
Rotational constants A, B, C (GHz): 3.09527, 0.97766, 0.9768
Dipole moment mu (Debye): 0.1312
Isotropic polarizability alpha (Bohr^3): 94.76
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1446.6774
Zero-point vibrational energy (Hartree): 0.228315
Internal energy at 0 K (Hartree): -352.382685
Internal energy at 298.15 K (Hartree): -352.372504
Enthalpy at 298.15 K (Hartree): -352.37156
Free energy at 298.15 K (Hartree): -352.417512
Heat capacity at 298.15 K (cal/mol K): 39.256
Atomization energy at 0 K (kcal/mol): -2357.782863821
Atomization energy at 298.15 K (kcal/mol): -2373.6136608731
Atomization enthalpy at 298.15 K (kcal/mol): -2387.840544921
Atomization free energy at 298.15 K (kcal/mol): -2190.525359943