Molecule SMILES: OC1CC23COC2C1C3
Rotational constants A, B, C (GHz): 3.61243, 1.40829, 1.33825
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1013.9619
Zero-point vibrational energy (Hartree): 0.16069
Internal energy at 0 K (Hartree): -422.911134
Internal energy at 298.15 K (Hartree): -422.903959
Enthalpy at 298.15 K (Hartree): -422.903015
Free energy at 298.15 K (Hartree): -422.942292
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1789.5565215781
Atomization energy at 298.15 K (kcal/mol): -1801.941039202
Atomization enthalpy at 298.15 K (kcal/mol): -1812.60994722
Atomization free energy at 298.15 K (kcal/mol): -1659.597525151