Molecule SMILES: CC1CC(C)(C)CC=C1
Rotational constants A, B, C (GHz): 2.43006, 1.30167, 1.08099
Dipole moment mu (Debye): 0.1395
Isotropic polarizability alpha (Bohr^3): 94.1
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1303.1913
Zero-point vibrational energy (Hartree): 0.229106
Internal energy at 0 K (Hartree): -352.389768
Internal energy at 298.15 K (Hartree): -352.380089
Enthalpy at 298.15 K (Hartree): -352.379145
Free energy at 298.15 K (Hartree): -352.423248
Heat capacity at 298.15 K (cal/mol K): 38.705
Atomization energy at 0 K (kcal/mol): -2362.227510068
Atomization energy at 298.15 K (kcal/mol): -2378.3733166381
Atomization enthalpy at 298.15 K (kcal/mol): -2392.600200686
Atomization free energy at 298.15 K (kcal/mol): -2194.1247515671