Molecule SMILES: CCC1(C)CCC=CC1
Rotational constants A, B, C (GHz): 2.89225, 1.1685, 1.04392
Dipole moment mu (Debye): 0.1858
Isotropic polarizability alpha (Bohr^3): 93.31
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1321.8039
Zero-point vibrational energy (Hartree): 0.229846
Internal energy at 0 K (Hartree): -352.385097
Internal energy at 298.15 K (Hartree): -352.375517
Enthalpy at 298.15 K (Hartree): -352.374573
Free energy at 298.15 K (Hartree): -352.41876
Heat capacity at 298.15 K (cal/mol K): 38
Atomization energy at 0 K (kcal/mol): -2359.296415529
Atomization energy at 298.15 K (kcal/mol): -2375.5043454901
Atomization enthalpy at 298.15 K (kcal/mol): -2389.731229538
Atomization free energy at 298.15 K (kcal/mol): -2191.3084911751