Molecule SMILES: CC1(C)C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.08296, 1.61714, 1.37126
Dipole moment mu (Debye): 0.8636
Isotropic polarizability alpha (Bohr^3): 89.13
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1040.1091
Zero-point vibrational energy (Hartree): 0.182068
Internal energy at 0 K (Hartree): -349.862257
Internal energy at 298.15 K (Hartree): -349.854266
Enthalpy at 298.15 K (Hartree): -349.853322
Free energy at 298.15 K (Hartree): -349.893886
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -2031.894849797
Atomization energy at 298.15 K (kcal/mol): -2045.5456805831
Atomization enthalpy at 298.15 K (kcal/mol): -2057.400580611
Atomization free energy at 298.15 K (kcal/mol): -1889.3724956811