Molecule SMILES: COCC1C2N1CC2=O
Rotational constants A, B, C (GHz): 3.42626, 0.98448, 0.91944
Dipole moment mu (Debye): 2.4603
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1332.193
Zero-point vibrational energy (Hartree): 0.146341
Internal energy at 0 K (Hartree): -439.034023
Internal energy at 298.15 K (Hartree): -439.025317
Enthalpy at 298.15 K (Hartree): -439.024373
Free energy at 298.15 K (Hartree): -439.068407
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1718.066303735
Atomization energy at 298.15 K (kcal/mol): -1728.600924827
Atomization enthalpy at 298.15 K (kcal/mol): -1738.67683684
Atomization free energy at 298.15 K (kcal/mol): -1596.5090253091