Molecule SMILES: CC1OC1(CO)CC=O
Rotational constants A, B, C (GHz): 1.88952, 1.24882, 0.90478
Dipole moment mu (Debye): 2.2739
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1346.7448
Zero-point vibrational energy (Hartree): 0.155543
Internal energy at 0 K (Hartree): -460.14844
Internal energy at 298.15 K (Hartree): -460.138225
Enthalpy at 298.15 K (Hartree): -460.137281
Free energy at 298.15 K (Hartree): -460.185021
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1801.7923195691
Atomization energy at 298.15 K (kcal/mol): -1812.268582324
Atomization enthalpy at 298.15 K (kcal/mol): -1822.937490342
Atomization free energy at 298.15 K (kcal/mol): -1674.9802807771