Molecule SMILES: COC12CC1C1CC21O
Rotational constants A, B, C (GHz): 2.47002, 1.74757, 1.26218
Dipole moment mu (Debye): 0.3842
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1048.033
Zero-point vibrational energy (Hartree): 0.157379
Internal energy at 0 K (Hartree): -422.931254
Internal energy at 298.15 K (Hartree): -422.922667
Enthalpy at 298.15 K (Hartree): -422.921723
Free energy at 298.15 K (Hartree): -422.963916
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1802.1820026581
Atomization energy at 298.15 K (kcal/mol): -1813.680477574
Atomization enthalpy at 298.15 K (kcal/mol): -1824.349385592
Atomization free energy at 298.15 K (kcal/mol): -1673.166779767