Molecule SMILES: CC1(C)C=CC2CC12
Rotational constants A, B, C (GHz): 3.20863, 1.97799, 1.74869
Dipole moment mu (Debye): 0.1954
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 882.1765
Zero-point vibrational energy (Hartree): 0.17765
Internal energy at 0 K (Hartree): -311.873696
Internal energy at 298.15 K (Hartree): -311.866065
Enthalpy at 298.15 K (Hartree): -311.865121
Free energy at 298.15 K (Hartree): -311.904778
Heat capacity at 298.15 K (cal/mol K): 31.014
Atomization energy at 0 K (kcal/mol): -1942.920976196
Atomization energy at 298.15 K (kcal/mol): -1955.9085299691
Atomization enthalpy at 298.15 K (kcal/mol): -1967.171061501
Atomization free energy at 298.15 K (kcal/mol): -1809.1824930621