Molecule SMILES: CC12C3C4OC1C2(O)C34
Rotational constants A, B, C (GHz): 2.44242, 1.95431, 1.60536
Dipole moment mu (Debye): 0.4464
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 915.1913
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -421.76296
Internal energy at 298.15 K (Hartree): -421.755641
Enthalpy at 298.15 K (Hartree): -421.754697
Free energy at 298.15 K (Hartree): -421.79428
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1696.9186229261
Atomization energy at 298.15 K (kcal/mol): -1707.4356737661
Atomization enthalpy at 298.15 K (kcal/mol): -1716.9185897741
Atomization free energy at 298.15 K (kcal/mol): -1580.432244729