Molecule SMILES: CC1CC2C3OC1C23O
Rotational constants A, B, C (GHz): 2.98393, 1.43614, 1.4087
Dipole moment mu (Debye): 0.856
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1033.852
Zero-point vibrational energy (Hartree): 0.159854
Internal energy at 0 K (Hartree): -422.990015
Internal energy at 298.15 K (Hartree): -422.982291
Enthalpy at 298.15 K (Hartree): -422.981347
Free energy at 298.15 K (Hartree): -423.021768
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1839.0550590071
Atomization energy at 298.15 K (kcal/mol): -1851.09507419
Atomization enthalpy at 298.15 K (kcal/mol): -1861.7639822081
Atomization free energy at 298.15 K (kcal/mol): -1709.4694304351