Molecule SMILES: CC1OC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.83132, 1.72256, 1.28337
Dipole moment mu (Debye): 2.3025
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1026.4996
Zero-point vibrational energy (Hartree): 0.159975
Internal energy at 0 K (Hartree): -422.997348
Internal energy at 298.15 K (Hartree): -422.989758
Enthalpy at 298.15 K (Hartree): -422.988814
Free energy at 298.15 K (Hartree): -423.029124
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1843.6565825041
Atomization energy at 298.15 K (kcal/mol): -1855.7806838931
Atomization enthalpy at 298.15 K (kcal/mol): -1866.449591911
Atomization free energy at 298.15 K (kcal/mol): -1714.0853866391