Molecule SMILES: C1OC2C3CC1COC23
Rotational constants A, B, C (GHz): 2.20005, 2.19888, 1.89027
Dipole moment mu (Debye): 2.2407
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 880.1709
Zero-point vibrational energy (Hartree): 0.163186
Internal energy at 0 K (Hartree): -423.00809
Internal energy at 298.15 K (Hartree): -423.001355
Enthalpy at 298.15 K (Hartree): -423.000411
Free energy at 298.15 K (Hartree): -423.039128
Heat capacity at 298.15 K (cal/mol K): 27.596
Atomization energy at 0 K (kcal/mol): -1850.3972841821
Atomization energy at 298.15 K (kcal/mol): -1863.0579057661
Atomization enthalpy at 298.15 K (kcal/mol): -1873.726813784
Atomization free energy at 298.15 K (kcal/mol): -1720.3629866751