Molecule SMILES: COC1C2CCC1OC2
Rotational constants A, B, C (GHz): 2.84512, 1.39953, 1.33903
Dipole moment mu (Debye): 1.0628
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1092.694
Zero-point vibrational energy (Hartree): 0.184788
Internal energy at 0 K (Hartree): -424.226189
Internal energy at 298.15 K (Hartree): -424.218137
Enthalpy at 298.15 K (Hartree): -424.217193
Free energy at 298.15 K (Hartree): -424.25881
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1986.913749659
Atomization energy at 298.15 K (kcal/mol): -2000.525047378
Atomization enthalpy at 298.15 K (kcal/mol): -2012.379947406
Atomization free energy at 298.15 K (kcal/mol): -1844.501837127