Molecule SMILES: CCC1(C)CC=CC1C
Rotational constants A, B, C (GHz): 2.27799, 1.34841, 1.135
Dipole moment mu (Debye): 0.1302
Isotropic polarizability alpha (Bohr^3): 92.99
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1275.3352
Zero-point vibrational energy (Hartree): 0.228752
Internal energy at 0 K (Hartree): -352.378834
Internal energy at 298.15 K (Hartree): -352.36893
Enthalpy at 298.15 K (Hartree): -352.367986
Free energy at 298.15 K (Hartree): -352.412811
Heat capacity at 298.15 K (cal/mol K): 38.98
Atomization energy at 0 K (kcal/mol): -2355.366326662
Atomization energy at 298.15 K (kcal/mol): -2371.3709437071
Atomization enthalpy at 298.15 K (kcal/mol): -2385.597827755
Atomization free energy at 298.15 K (kcal/mol): -2187.575440134