Molecule SMILES: C1C(=O)CC1(CO)C=O
Rotational constants A, B, C (GHz): 3.01684, 1.13029, 0.97525
Dipole moment mu (Debye): 1.8944
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1211.7563
Zero-point vibrational energy (Hartree): 0.133265
Internal energy at 0 K (Hartree): -458.975325
Internal energy at 298.15 K (Hartree): -458.966468
Enthalpy at 298.15 K (Hartree): -458.965524
Free energy at 298.15 K (Hartree): -459.00931
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1693.5037189481
Atomization energy at 298.15 K (kcal/mol): -1703.0550334371
Atomization enthalpy at 298.15 K (kcal/mol): -1712.5379494451
Atomization free energy at 298.15 K (kcal/mol): -1578.4336285641