Molecule SMILES: CC1COC1(CO)C=O
Rotational constants A, B, C (GHz): 1.82448, 1.51747, 1.22307
Dipole moment mu (Debye): 2.8511
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1158.0933
Zero-point vibrational energy (Hartree): 0.156817
Internal energy at 0 K (Hartree): -460.146585
Internal energy at 298.15 K (Hartree): -460.136846
Enthalpy at 298.15 K (Hartree): -460.135902
Free energy at 298.15 K (Hartree): -460.181985
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -1800.6282903741
Atomization energy at 298.15 K (kcal/mol): -1811.4032474131
Atomization enthalpy at 298.15 K (kcal/mol): -1822.072155431
Atomization free energy at 298.15 K (kcal/mol): -1673.075163453