Molecule SMILES: CC(C)C1=CCC2CC12
Rotational constants A, B, C (GHz): 2.91617, 1.17308, 1.0549
Dipole moment mu (Debye): 0.1866
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1299.9932
Zero-point vibrational energy (Hartree): 0.206397
Internal energy at 0 K (Hartree): -351.166209
Internal energy at 298.15 K (Hartree): -351.157125
Enthalpy at 298.15 K (Hartree): -351.156181
Free energy at 298.15 K (Hartree): -351.199912
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -2222.284845451
Atomization energy at 298.15 K (kcal/mol): -2237.0269143881
Atomization enthalpy at 298.15 K (kcal/mol): -2250.067806426
Atomization free energy at 298.15 K (kcal/mol): -2067.692983229