Molecule SMILES: COC1C2C3CC1C23O
Rotational constants A, B, C (GHz): 3.63677, 1.19637, 1.12317
Dipole moment mu (Debye): 1.6906
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1158.6526
Zero-point vibrational energy (Hartree): 0.158965
Internal energy at 0 K (Hartree): -422.956353
Internal energy at 298.15 K (Hartree): -422.94813
Enthalpy at 298.15 K (Hartree): -422.947186
Free energy at 298.15 K (Hartree): -422.989101
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1817.931851049
Atomization energy at 298.15 K (kcal/mol): -1829.6587392411
Atomization enthalpy at 298.15 K (kcal/mol): -1840.327647259
Atomization free energy at 298.15 K (kcal/mol): -1688.9705939321