Molecule SMILES: OC1C2COCC12O
Rotational constants A, B, C (GHz): 2.78067, 2.266, 1.80659
Dipole moment mu (Debye): 1.0183
Isotropic polarizability alpha (Bohr^3): 59.41
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 793.2714
Zero-point vibrational energy (Hartree): 0.131144
Internal energy at 0 K (Hartree): -420.850724
Internal energy at 298.15 K (Hartree): -420.843612
Enthalpy at 298.15 K (Hartree): -420.842668
Free energy at 298.15 K (Hartree): -420.88157
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1519.1635209871
Atomization energy at 298.15 K (kcal/mol): -1528.920658428
Atomization enthalpy at 298.15 K (kcal/mol): -1537.81120594
Atomization free energy at 298.15 K (kcal/mol): -1411.2507982571