Molecule SMILES: CC1C2OCC1(O)C2C
Rotational constants A, B, C (GHz): 2.10698, 1.62164, 1.48032
Dipole moment mu (Debye): 1.3038
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1071.3289
Zero-point vibrational energy (Hartree): 0.18209
Internal energy at 0 K (Hartree): -424.205704
Internal energy at 298.15 K (Hartree): -424.196738
Enthalpy at 298.15 K (Hartree): -424.195794
Free energy at 298.15 K (Hartree): -424.238636
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1974.0592277941
Atomization energy at 298.15 K (kcal/mol): -1987.096982287
Atomization enthalpy at 298.15 K (kcal/mol): -1998.951882315
Atomization free energy at 298.15 K (kcal/mol): -1831.842470561