Molecule SMILES: COC(=O)C1C(C)N1C
Rotational constants A, B, C (GHz): 3.00042, 1.04122, 1.00277
Dipole moment mu (Debye): 1.1208
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1330.3109
Zero-point vibrational energy (Hartree): 0.168826
Internal energy at 0 K (Hartree): -440.287479
Internal energy at 298.15 K (Hartree): -440.277301
Enthalpy at 298.15 K (Hartree): -440.276357
Free energy at 298.15 K (Hartree): -440.322857
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1876.7696049251
Atomization energy at 298.15 K (kcal/mol): -1888.157638257
Atomization enthalpy at 298.15 K (kcal/mol): -1899.41954228
Atomization free energy at 298.15 K (kcal/mol): -1742.465108673