Molecule SMILES: CC1(C)C2CC1C2(C)O
Rotational constants A, B, C (GHz): 2.68664, 1.52579, 1.12639
Dipole moment mu (Debye): 1.418
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1175.5532
Zero-point vibrational energy (Hartree): 0.204256
Internal energy at 0 K (Hartree): -388.22554
Internal energy at 298.15 K (Hartree): -388.215974
Enthalpy at 298.15 K (Hartree): -388.21503
Free energy at 298.15 K (Hartree): -388.259004
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -2122.8397291671
Atomization energy at 298.15 K (kcal/mol): -2137.2787112571
Atomization enthalpy at 298.15 K (kcal/mol): -2150.319603295
Atomization free energy at 298.15 K (kcal/mol): -1967.8418686221