Molecule SMILES: COC(=O)N1C(C)C1C
Rotational constants A, B, C (GHz): 2.58136, 1.28499, 1.02451
Dipole moment mu (Debye): 2.4527
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1256.588
Zero-point vibrational energy (Hartree): 0.168721
Internal energy at 0 K (Hartree): -440.304277
Internal energy at 298.15 K (Hartree): -440.293987
Enthalpy at 298.15 K (Hartree): -440.293043
Free energy at 298.15 K (Hartree): -440.339816
Heat capacity at 298.15 K (cal/mol K): 36.015
Atomization energy at 0 K (kcal/mol): -1887.310501107
Atomization energy at 298.15 K (kcal/mol): -1898.6282534311
Atomization enthalpy at 298.15 K (kcal/mol): -1909.890157454
Atomization free energy at 298.15 K (kcal/mol): -1753.107033804