Molecule SMILES: OC1CC1C1OC2CC12
Rotational constants A, B, C (GHz): 3.37056, 1.17462, 1.14074
Dipole moment mu (Debye): 2.3324
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1155.8141
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -422.952498
Internal energy at 298.15 K (Hartree): -422.944345
Enthalpy at 298.15 K (Hartree): -422.943401
Free energy at 298.15 K (Hartree): -422.985523
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1815.512803854
Atomization energy at 298.15 K (kcal/mol): -1827.283617676
Atomization enthalpy at 298.15 K (kcal/mol): -1837.952525694
Atomization free energy at 298.15 K (kcal/mol): -1686.72536673