Molecule SMILES: CC1CC2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.4566, 1.61155, 1.25496
Dipole moment mu (Debye): 1.6215
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1118.881
Zero-point vibrational energy (Hartree): 0.208337
Internal energy at 0 K (Hartree): -388.292166
Internal energy at 298.15 K (Hartree): -388.283799
Enthalpy at 298.15 K (Hartree): -388.282855
Free energy at 298.15 K (Hartree): -388.324486
Heat capacity at 298.15 K (cal/mol K): 34.311
Atomization energy at 0 K (kcal/mol): -2164.6481438011
Atomization energy at 298.15 K (kcal/mol): -2179.8395091821
Atomization enthalpy at 298.15 K (kcal/mol): -2192.88040122
Atomization free energy at 298.15 K (kcal/mol): -2008.9324129601