Molecule SMILES: OC1CC1C1CC2OC12
Rotational constants A, B, C (GHz): 3.78928, 1.06377, 0.93029
Dipole moment mu (Debye): 2.0402
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1274.5846
Zero-point vibrational energy (Hartree): 0.158753
Internal energy at 0 K (Hartree): -422.960484
Internal energy at 298.15 K (Hartree): -422.952218
Enthalpy at 298.15 K (Hartree): -422.951274
Free energy at 298.15 K (Hartree): -422.993864
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1820.5240907281
Atomization energy at 298.15 K (kcal/mol): -1832.2239960331
Atomization enthalpy at 298.15 K (kcal/mol): -1842.892904051
Atomization free energy at 298.15 K (kcal/mol): -1691.959419299