Molecule SMILES: CCC1C2(C)CC1(C)O2
Rotational constants A, B, C (GHz): 2.10565, 1.46376, 1.03214
Dipole moment mu (Debye): 1.8001
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1295.0387
Zero-point vibrational energy (Hartree): 0.203228
Internal energy at 0 K (Hartree): -388.248142
Internal energy at 298.15 K (Hartree): -388.238146
Enthalpy at 298.15 K (Hartree): -388.237202
Free energy at 298.15 K (Hartree): -388.282655
Heat capacity at 298.15 K (cal/mol K): 38.028
Atomization energy at 0 K (kcal/mol): -2137.022687585
Atomization energy at 298.15 K (kcal/mol): -2151.1918408051
Atomization enthalpy at 298.15 K (kcal/mol): -2164.232732843
Atomization free energy at 298.15 K (kcal/mol): -1982.683083981