Molecule SMILES: CC1(CO)OCC1=O
Rotational constants A, B, C (GHz): 3.15676, 1.63532, 1.51479
Dipole moment mu (Debye): 1.3129
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 908.784
Zero-point vibrational energy (Hartree): 0.12816
Internal energy at 0 K (Hartree): -420.871175
Internal energy at 298.15 K (Hartree): -420.862838
Enthalpy at 298.15 K (Hartree): -420.861893
Free energy at 298.15 K (Hartree): -420.903991
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1531.9967075461
Atomization energy at 298.15 K (kcal/mol): -1540.985146462
Atomization enthalpy at 298.15 K (kcal/mol): -1549.875066465
Atomization free energy at 298.15 K (kcal/mol): -1425.320177546