Molecule SMILES: CC1=CC2(C)CC(C2)C1
Rotational constants A, B, C (GHz): 2.71852, 1.46347, 1.13727
Dipole moment mu (Debye): 0.2586
Isotropic polarizability alpha (Bohr^3): 91.81
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1199.4679
Zero-point vibrational energy (Hartree): 0.206821
Internal energy at 0 K (Hartree): -351.171124
Internal energy at 298.15 K (Hartree): -351.162591
Enthalpy at 298.15 K (Hartree): -351.161647
Free energy at 298.15 K (Hartree): -351.203418
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -2225.3690521861
Atomization energy at 298.15 K (kcal/mol): -2240.4568785821
Atomization enthalpy at 298.15 K (kcal/mol): -2253.49777062
Atomization free energy at 298.15 K (kcal/mol): -2069.8930297831