Molecule SMILES: CC(C)CC12CC(C1)O2
Rotational constants A, B, C (GHz): 3.51664, 0.99756, 0.92007
Dipole moment mu (Debye): 1.7845
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1407.5668
Zero-point vibrational energy (Hartree): 0.204562
Internal energy at 0 K (Hartree): -388.236058
Internal energy at 298.15 K (Hartree): -388.22672
Enthalpy at 298.15 K (Hartree): -388.225776
Free energy at 298.15 K (Hartree): -388.270447
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -2129.4398688291
Atomization energy at 298.15 K (kcal/mol): -2144.0219229711
Atomization enthalpy at 298.15 K (kcal/mol): -2157.062815009
Atomization free energy at 298.15 K (kcal/mol): -1975.0224541091