Molecule SMILES: CC1OC1(CO)C=O
Rotational constants A, B, C (GHz): 2.29438, 2.01101, 1.26436
Dipole moment mu (Debye): 3.2776
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 982.9343
Zero-point vibrational energy (Hartree): 0.127247
Internal energy at 0 K (Hartree): -420.858124
Internal energy at 298.15 K (Hartree): -420.849254
Enthalpy at 298.15 K (Hartree): -420.84831
Free energy at 298.15 K (Hartree): -420.892018
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1523.807087587
Atomization energy at 298.15 K (kcal/mol): -1532.461064206
Atomization enthalpy at 298.15 K (kcal/mol): -1541.3516117181
Atomization free energy at 298.15 K (kcal/mol): -1417.8070122891