Molecule SMILES: CCOC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.202, 1.05413, 0.76187
Dipole moment mu (Debye): 1.8788
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1549.0337
Zero-point vibrational energy (Hartree): 0.179246
Internal energy at 0 K (Hartree): -424.212919
Internal energy at 298.15 K (Hartree): -424.202505
Enthalpy at 298.15 K (Hartree): -424.201561
Free energy at 298.15 K (Hartree): -424.249804
Heat capacity at 298.15 K (cal/mol K): 36.373
Atomization energy at 0 K (kcal/mol): -1978.5867052291
Atomization energy at 298.15 K (kcal/mol): -1990.71582669
Atomization enthalpy at 298.15 K (kcal/mol): -2002.5707267181
Atomization free energy at 298.15 K (kcal/mol): -1838.850491073