Molecule SMILES: CCC1C(C)CC=C1C
Rotational constants A, B, C (GHz): 1.9273, 1.49155, 0.97747
Dipole moment mu (Debye): 0.2981
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1359.1169
Zero-point vibrational energy (Hartree): 0.228929
Internal energy at 0 K (Hartree): -352.385604
Internal energy at 298.15 K (Hartree): -352.375565
Enthalpy at 298.15 K (Hartree): -352.374621
Free energy at 298.15 K (Hartree): -352.419924
Heat capacity at 298.15 K (cal/mol K): 38.787
Atomization energy at 0 K (kcal/mol): -2359.614562592
Atomization energy at 298.15 K (kcal/mol): -2375.5344659221
Atomization enthalpy at 298.15 K (kcal/mol): -2389.76134997
Atomization free energy at 298.15 K (kcal/mol): -2192.038911651