Molecule SMILES: OC1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 3.15813, 2.27263, 1.59553
Dipole moment mu (Debye): 4.8728
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 801.863
Zero-point vibrational energy (Hartree): 0.11954
Internal energy at 0 K (Hartree): -399.795792
Internal energy at 298.15 K (Hartree): -399.788791
Enthalpy at 298.15 K (Hartree): -399.787847
Free energy at 298.15 K (Hartree): -399.82705
Heat capacity at 298.15 K (cal/mol K): 26.58
Atomization energy at 0 K (kcal/mol): -1472.764878018
Atomization energy at 298.15 K (kcal/mol): -1481.7031162141
Atomization enthalpy at 298.15 K (kcal/mol): -1490.000667721
Atomization free energy at 298.15 K (kcal/mol): -1371.744086635