Molecule SMILES: CC1=C(C)C2CC2C1
Rotational constants A, B, C (GHz): 2.95327, 2.07458, 1.37166
Dipole moment mu (Debye): 0.1309
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 972.0753
Zero-point vibrational energy (Hartree): 0.17738
Internal energy at 0 K (Hartree): -311.884616
Internal energy at 298.15 K (Hartree): -311.876572
Enthalpy at 298.15 K (Hartree): -311.875628
Free energy at 298.15 K (Hartree): -311.916511
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1949.773374476
Atomization energy at 298.15 K (kcal/mol): -1962.5017670321
Atomization enthalpy at 298.15 K (kcal/mol): -1973.764298564
Atomization free energy at 298.15 K (kcal/mol): -1816.5450561591