Molecule SMILES: CC1C(O)C2OC12C
Rotational constants A, B, C (GHz): 3.1949, 1.95495, 1.51166
Dipole moment mu (Debye): 2.1689
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 899.7832
Zero-point vibrational energy (Hartree): 0.152206
Internal energy at 0 K (Hartree): -384.911816
Internal energy at 298.15 K (Hartree): -384.903568
Enthalpy at 298.15 K (Hartree): -384.902624
Free energy at 298.15 K (Hartree): -384.944012
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1693.832533664
Atomization energy at 298.15 K (kcal/mol): -1704.654553878
Atomization enthalpy at 298.15 K (kcal/mol): -1714.7310934
Atomization free energy at 298.15 K (kcal/mol): -1573.652009984