Molecule SMILES: COC1C2N(C)C1C2=O
Rotational constants A, B, C (GHz): 3.24433, 1.2062, 1.02663
Dipole moment mu (Debye): 2.0889
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1209.4317
Zero-point vibrational energy (Hartree): 0.14542
Internal energy at 0 K (Hartree): -439.002909
Internal energy at 298.15 K (Hartree): -438.994092
Enthalpy at 298.15 K (Hartree): -438.993148
Free energy at 298.15 K (Hartree): -439.036524
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1698.541988709
Atomization energy at 298.15 K (kcal/mol): -1709.0069563021
Atomization enthalpy at 298.15 K (kcal/mol): -1719.082868315
Atomization free energy at 298.15 K (kcal/mol): -1576.502155862