Molecule SMILES: CC(O)C1OC1CC=O
Rotational constants A, B, C (GHz): 3.68993, 0.74415, 0.68916
Dipole moment mu (Debye): 3.5004
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1648.8084
Zero-point vibrational energy (Hartree): 0.155291
Internal energy at 0 K (Hartree): -460.145502
Internal energy at 298.15 K (Hartree): -460.135235
Enthalpy at 298.15 K (Hartree): -460.134291
Free energy at 298.15 K (Hartree): -460.182424
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1799.9486981271
Atomization energy at 298.15 K (kcal/mol): -1810.3923304141
Atomization enthalpy at 298.15 K (kcal/mol): -1821.0612384321
Atomization free energy at 298.15 K (kcal/mol): -1673.350639904