Molecule SMILES: COC1C2CCC1(C)O2
Rotational constants A, B, C (GHz): 2.4725, 1.47806, 1.25022
Dipole moment mu (Debye): 1.5895
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1136.6959
Zero-point vibrational energy (Hartree): 0.182156
Internal energy at 0 K (Hartree): -424.208317
Internal energy at 298.15 K (Hartree): -424.199455
Enthalpy at 298.15 K (Hartree): -424.19851
Free energy at 298.15 K (Hartree): -424.241765
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1975.6989088111
Atomization energy at 298.15 K (kcal/mol): -1988.80192424
Atomization enthalpy at 298.15 K (kcal/mol): -2000.656196759
Atomization free energy at 298.15 K (kcal/mol): -1833.8059462221