Molecule SMILES: CC1(C)CC2CC=CC12
Rotational constants A, B, C (GHz): 2.98307, 1.3877, 1.20125
Dipole moment mu (Debye): 0.1193
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1165.9151
Zero-point vibrational energy (Hartree): 0.206542
Internal energy at 0 K (Hartree): -351.1693
Internal energy at 298.15 K (Hartree): -351.160678
Enthalpy at 298.15 K (Hartree): -351.159734
Free energy at 298.15 K (Hartree): -351.201977
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -2224.2244757701
Atomization energy at 298.15 K (kcal/mol): -2239.2564538651
Atomization enthalpy at 298.15 K (kcal/mol): -2252.297345903
Atomization free energy at 298.15 K (kcal/mol): -2068.9887893141