Molecule SMILES: CC1C(COC1=O)C=O
Rotational constants A, B, C (GHz): 2.97282, 1.20481, 0.90471
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1233.669
Zero-point vibrational energy (Hartree): 0.135102
Internal energy at 0 K (Hartree): -459.021195
Internal energy at 298.15 K (Hartree): -459.012509
Enthalpy at 298.15 K (Hartree): -459.011565
Free energy at 298.15 K (Hartree): -459.0554
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1722.2875567781
Atomization energy at 298.15 K (kcal/mol): -1731.9461753061
Atomization enthalpy at 298.15 K (kcal/mol): -1741.4290913141
Atomization free energy at 298.15 K (kcal/mol): -1607.355518374