Molecule SMILES: C1CC1OC1C2CC1O2
Rotational constants A, B, C (GHz): 5.00521, 0.91298, 0.87132
Dipole moment mu (Debye): 1.759
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1376.1365
Zero-point vibrational energy (Hartree): 0.158524
Internal energy at 0 K (Hartree): -422.922899
Internal energy at 298.15 K (Hartree): -422.914969
Enthalpy at 298.15 K (Hartree): -422.914025
Free energy at 298.15 K (Hartree): -422.956424
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1796.939164963
Atomization energy at 298.15 K (kcal/mol): -1808.849913292
Atomization enthalpy at 298.15 K (kcal/mol): -1819.51882131
Atomization free energy at 298.15 K (kcal/mol): -1668.4654823391