Molecule SMILES: COC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 3.49103, 1.33019, 1.22647
Dipole moment mu (Debye): 1.393
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1086.0672
Zero-point vibrational energy (Hartree): 0.160231
Internal energy at 0 K (Hartree): -422.959765
Internal energy at 298.15 K (Hartree): -422.952319
Enthalpy at 298.15 K (Hartree): -422.951375
Free energy at 298.15 K (Hartree): -422.991689
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1820.0729117571
Atomization energy at 298.15 K (kcal/mol): -1832.2873744421
Atomization enthalpy at 298.15 K (kcal/mol): -1842.95628246
Atomization free energy at 298.15 K (kcal/mol): -1690.594587224