Molecule SMILES: CC1=C(C)C2(C)CC2C1
Rotational constants A, B, C (GHz): 2.34364, 1.56397, 1.09707
Dipole moment mu (Debye): 0.1842
Isotropic polarizability alpha (Bohr^3): 92.8
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1226.3513
Zero-point vibrational energy (Hartree): 0.204995
Internal energy at 0 K (Hartree): -351.177301
Internal energy at 298.15 K (Hartree): -351.167706
Enthalpy at 298.15 K (Hartree): -351.166762
Free energy at 298.15 K (Hartree): -351.210878
Heat capacity at 298.15 K (cal/mol K): 37.191
Atomization energy at 0 K (kcal/mol): -2229.245175279
Atomization energy at 298.15 K (kcal/mol): -2243.6665871171
Atomization enthalpy at 298.15 K (kcal/mol): -2256.707479155
Atomization free energy at 298.15 K (kcal/mol): -2074.574246923