Molecule SMILES: CC1OC2C1NCC2=O
Rotational constants A, B, C (GHz): 2.93705, 1.47317, 1.24694
Dipole moment mu (Debye): 3.8691
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1052.5818
Zero-point vibrational energy (Hartree): 0.148253
Internal energy at 0 K (Hartree): -439.079345
Internal energy at 298.15 K (Hartree): -439.071316
Enthalpy at 298.15 K (Hartree): -439.070372
Free energy at 298.15 K (Hartree): -439.112104
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1746.506266633
Atomization energy at 298.15 K (kcal/mol): -1757.465711318
Atomization enthalpy at 298.15 K (kcal/mol): -1767.541623331
Atomization free energy at 298.15 K (kcal/mol): -1623.929286082