Molecule SMILES: CC12C3C1C(C3O)C2O
Rotational constants A, B, C (GHz): 2.65387, 1.55127, 1.20867
Dipole moment mu (Debye): 2.3455
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1079.8674
Zero-point vibrational energy (Hartree): 0.158586
Internal energy at 0 K (Hartree): -422.973341
Internal energy at 298.15 K (Hartree): -422.964917
Enthalpy at 298.15 K (Hartree): -422.963973
Free energy at 298.15 K (Hartree): -423.005707
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1828.5919739411
Atomization energy at 298.15 K (kcal/mol): -1840.1927328241
Atomization enthalpy at 298.15 K (kcal/mol): -1850.8616408421
Atomization free energy at 298.15 K (kcal/mol): -1699.391008386