Molecule SMILES: CC1(C=O)C2NC1C2O
Rotational constants A, B, C (GHz): 2.2631, 1.90857, 1.22962
Dipole moment mu (Debye): 4.0469
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1028.166
Zero-point vibrational energy (Hartree): 0.146103
Internal energy at 0 K (Hartree): -439.010558
Internal energy at 298.15 K (Hartree): -439.002115
Enthalpy at 298.15 K (Hartree): -439.001171
Free energy at 298.15 K (Hartree): -439.043243
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1703.34180505
Atomization energy at 298.15 K (kcal/mol): -1714.041461009
Atomization enthalpy at 298.15 K (kcal/mol): -1724.117373022
Atomization free energy at 298.15 K (kcal/mol): -1580.718388833