Molecule SMILES: CC(C)C12C3CC1CC23
Rotational constants A, B, C (GHz): 2.90181, 1.33763, 1.196
Dipole moment mu (Debye): 0.4728
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1191.0216
Zero-point vibrational energy (Hartree): 0.206466
Internal energy at 0 K (Hartree): -351.115719
Internal energy at 298.15 K (Hartree): -351.107023
Enthalpy at 298.15 K (Hartree): -351.106079
Free energy at 298.15 K (Hartree): -351.148915
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -2190.6019160411
Atomization energy at 298.15 K (kcal/mol): -2205.5874584701
Atomization enthalpy at 298.15 K (kcal/mol): -2218.628350508
Atomization free energy at 298.15 K (kcal/mol): -2035.691906756