Molecule SMILES: CCC1CC=CC1(C)C
Rotational constants A, B, C (GHz): 2.16749, 1.34401, 1.04465
Dipole moment mu (Debye): 0.1351
Isotropic polarizability alpha (Bohr^3): 93.57
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1329.636
Zero-point vibrational energy (Hartree): 0.228483
Internal energy at 0 K (Hartree): -352.382049
Internal energy at 298.15 K (Hartree): -352.372005
Enthalpy at 298.15 K (Hartree): -352.371061
Free energy at 298.15 K (Hartree): -352.416277
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2357.383768097
Atomization energy at 298.15 K (kcal/mol): -2373.3005338821
Atomization enthalpy at 298.15 K (kcal/mol): -2387.52741793
Atomization free energy at 298.15 K (kcal/mol): -2189.750386328