Molecule SMILES: COCC1CNC(=O)C1
Rotational constants A, B, C (GHz): 3.83543, 0.84215, 0.807
Dipole moment mu (Debye): 3.3693
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1493.6333
Zero-point vibrational energy (Hartree): 0.171752
Internal energy at 0 K (Hartree): -440.323693
Internal energy at 298.15 K (Hartree): -440.314446
Enthalpy at 298.15 K (Hartree): -440.313502
Free energy at 298.15 K (Hartree): -440.358559
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1899.494215851
Atomization energy at 298.15 K (kcal/mol): -1911.466460062
Atomization enthalpy at 298.15 K (kcal/mol): -1922.728364085
Atomization free energy at 298.15 K (kcal/mol): -1764.8684349911