Molecule SMILES: CC1C2COC(=O)C1O2
Rotational constants A, B, C (GHz): 2.32143, 1.7633, 1.60105
Dipole moment mu (Debye): 4.4251
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 944.396
Zero-point vibrational energy (Hartree): 0.137175
Internal energy at 0 K (Hartree): -458.978861
Internal energy at 298.15 K (Hartree): -458.971412
Enthalpy at 298.15 K (Hartree): -458.970468
Free energy at 298.15 K (Hartree): -459.010677
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1695.7225907721
Atomization energy at 298.15 K (kcal/mol): -1706.157437933
Atomization enthalpy at 298.15 K (kcal/mol): -1715.640353941
Atomization free energy at 298.15 K (kcal/mol): -1579.291433367