Molecule SMILES: c1c(onn1)COC=O
Rotational constants A, B, C (GHz): 5.26653, 0.84142, 0.75778
Dipole moment mu (Debye): 2.6012
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1376.508
Zero-point vibrational energy (Hartree): 0.087803
Internal energy at 0 K (Hartree): -489.87055
Internal energy at 298.15 K (Hartree): -489.862648
Enthalpy at 298.15 K (Hartree): -489.861704
Free energy at 298.15 K (Hartree): -489.904877
Heat capacity at 298.15 K (cal/mol K): 26.754
Atomization energy at 0 K (kcal/mol): -1330.890740699
Atomization energy at 298.15 K (kcal/mol): -1337.4858602891
Atomization enthalpy at 298.15 K (kcal/mol): -1344.596792277
Atomization free energy at 298.15 K (kcal/mol): -1242.1609680991