Molecule SMILES: CC1C2C3C1C(C)C23C
Rotational constants A, B, C (GHz): 2.54007, 1.52241, 1.17346
Dipole moment mu (Debye): 0.273
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1188.5418
Zero-point vibrational energy (Hartree): 0.205313
Internal energy at 0 K (Hartree): -351.119996
Internal energy at 298.15 K (Hartree): -351.110965
Enthalpy at 298.15 K (Hartree): -351.11002
Free energy at 298.15 K (Hartree): -351.152873
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -2193.2857720341
Atomization energy at 298.15 K (kcal/mol): -2208.0610989481
Atomization enthalpy at 298.15 K (kcal/mol): -2221.101363477
Atomization free energy at 298.15 K (kcal/mol): -2038.1755873781