Molecule SMILES: COC1C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.66924, 1.60196, 1.29909
Dipole moment mu (Debye): 1.4789
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1047.0316
Zero-point vibrational energy (Hartree): 0.158775
Internal energy at 0 K (Hartree): -422.964527
Internal energy at 298.15 K (Hartree): -422.956337
Enthalpy at 298.15 K (Hartree): -422.955392
Free energy at 298.15 K (Hartree): -422.99708
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1823.061109615
Atomization energy at 298.15 K (kcal/mol): -1834.8087056041
Atomization enthalpy at 298.15 K (kcal/mol): -1845.476986113
Atomization free energy at 298.15 K (kcal/mol): -1693.9774882431