Molecule SMILES: COC1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.75091, 1.94825, 1.6088
Dipole moment mu (Debye): 2.5685
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 891.0489
Zero-point vibrational energy (Hartree): 0.140705
Internal energy at 0 K (Hartree): -401.009948
Internal energy at 298.15 K (Hartree): -401.001264
Enthalpy at 298.15 K (Hartree): -401.00032
Free energy at 298.15 K (Hartree): -401.042986
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1606.8070755081
Atomization energy at 298.15 K (kcal/mol): -1616.4663215451
Atomization enthalpy at 298.15 K (kcal/mol): -1625.949865062
Atomization free energy at 298.15 K (kcal/mol): -1493.532288373