Molecule SMILES: OC1C2CN(C=O)C12
Rotational constants A, B, C (GHz): 3.78852, 1.75747, 1.53818
Dipole moment mu (Debye): 4.3794
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 846.5761
Zero-point vibrational energy (Hartree): 0.118972
Internal energy at 0 K (Hartree): -399.771867
Internal energy at 298.15 K (Hartree): -399.764692
Enthalpy at 298.15 K (Hartree): -399.763748
Free energy at 298.15 K (Hartree): -399.803455
Heat capacity at 298.15 K (cal/mol K): 26.557
Atomization energy at 0 K (kcal/mol): -1457.751725193
Atomization energy at 298.15 K (kcal/mol): -1466.5807768231
Atomization enthalpy at 298.15 K (kcal/mol): -1474.87832833
Atomization free energy at 298.15 K (kcal/mol): -1356.93801178