Molecule SMILES: CC(O)C1C2NC1C2O
Rotational constants A, B, C (GHz): 2.8655, 1.07922, 1.04041
Dipole moment mu (Debye): 3.2965
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1274.1476
Zero-point vibrational energy (Hartree): 0.170283
Internal energy at 0 K (Hartree): -440.203606
Internal energy at 298.15 K (Hartree): -440.194565
Enthalpy at 298.15 K (Hartree): -440.193621
Free energy at 298.15 K (Hartree): -440.237343
Heat capacity at 298.15 K (cal/mol K): 34.608
Atomization energy at 0 K (kcal/mol): -1824.138542568
Atomization energy at 298.15 K (kcal/mol): -1836.240053633
Atomization enthalpy at 298.15 K (kcal/mol): -1847.501957656
Atomization free energy at 298.15 K (kcal/mol): -1688.8043040471