Molecule SMILES: CC1=CC2CC1C2(C)C
Rotational constants A, B, C (GHz): 2.7002, 1.45353, 1.27121
Dipole moment mu (Debye): 0.2634
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1154.9704
Zero-point vibrational energy (Hartree): 0.205515
Internal energy at 0 K (Hartree): -351.133887
Internal energy at 298.15 K (Hartree): -351.124889
Enthalpy at 298.15 K (Hartree): -351.123944
Free energy at 298.15 K (Hartree): -351.166696
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -2202.0024995531
Atomization energy at 298.15 K (kcal/mol): -2216.7985342641
Atomization enthalpy at 298.15 K (kcal/mol): -2229.838798793
Atomization free energy at 298.15 K (kcal/mol): -2046.8496442851