Molecule SMILES: CC1C(C2CC2)C1(C)C
Rotational constants A, B, C (GHz): 2.22105, 1.1528, 0.97577
Dipole moment mu (Debye): 0.1392
Isotropic polarizability alpha (Bohr^3): 94.23
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1420.3835
Zero-point vibrational energy (Hartree): 0.22735
Internal energy at 0 K (Hartree): -352.33976
Internal energy at 298.15 K (Hartree): -352.329173
Enthalpy at 298.15 K (Hartree): -352.328229
Free energy at 298.15 K (Hartree): -352.375155
Heat capacity at 298.15 K (cal/mol K): 40.104
Atomization energy at 0 K (kcal/mol): -2330.8470399961
Atomization energy at 298.15 K (kcal/mol): -2346.4230683941
Atomization enthalpy at 298.15 K (kcal/mol): -2360.649952442
Atomization free energy at 298.15 K (kcal/mol): -2163.9459612301