Molecule SMILES: CC1C2COC(O2)C1=O
Rotational constants A, B, C (GHz): 2.41973, 1.88744, 1.47649
Dipole moment mu (Debye): 3.1865
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 944.5014
Zero-point vibrational energy (Hartree): 0.137161
Internal energy at 0 K (Hartree): -458.982352
Internal energy at 298.15 K (Hartree): -458.974958
Enthalpy at 298.15 K (Hartree): -458.974014
Free energy at 298.15 K (Hartree): -459.014221
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1697.9132246911
Atomization energy at 298.15 K (kcal/mol): -1708.382584847
Atomization enthalpy at 298.15 K (kcal/mol): -1717.8655008551
Atomization free energy at 298.15 K (kcal/mol): -1581.515325263