Molecule SMILES: COC(=O)N
Rotational constants A, B, C (GHz): 10.68182, 4.39532, 3.17969
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 35.5
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 398.5908
Zero-point vibrational energy (Hartree): 0.079271
Internal energy at 0 K (Hartree): -284.385189
Internal energy at 298.15 K (Hartree): -284.379361
Enthalpy at 298.15 K (Hartree): -284.378417
Free energy at 298.15 K (Hartree): -284.414085
Heat capacity at 298.15 K (cal/mol K): 19.084
Atomization energy at 0 K (kcal/mol): -926.994572849
Atomization energy at 298.15 K (kcal/mol): -932.224232855
Atomization enthalpy at 298.15 K (kcal/mol): -937.558686864
Atomization free energy at 298.15 K (kcal/mol): -865.243922195