Molecule SMILES: CC1C(O)C2C1OC2=O
Rotational constants A, B, C (GHz): 2.58893, 1.61603, 1.35874
Dipole moment mu (Debye): 4.1886
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 999.613
Zero-point vibrational energy (Hartree): 0.13543
Internal energy at 0 K (Hartree): -458.971396
Internal energy at 298.15 K (Hartree): -458.963154
Enthalpy at 298.15 K (Hartree): -458.96221
Free energy at 298.15 K (Hartree): -459.00432
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1691.0382360871
Atomization energy at 298.15 K (kcal/mol): -1700.975468611
Atomization enthalpy at 298.15 K (kcal/mol): -1710.4583846191
Atomization free energy at 298.15 K (kcal/mol): -1575.3023586541