Molecule SMILES: OCC1(O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.48794, 1.52415, 1.3247
Dipole moment mu (Debye): 3.0484
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1014.0742
Zero-point vibrational energy (Hartree): 0.123294
Internal energy at 0 K (Hartree): -474.973606
Internal energy at 298.15 K (Hartree): -474.96527
Enthalpy at 298.15 K (Hartree): -474.964326
Free energy at 298.15 K (Hartree): -475.006505
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1543.8208596331
Atomization energy at 298.15 K (kcal/mol): -1552.809926058
Atomization enthalpy at 298.15 K (kcal/mol): -1561.699846061
Atomization free energy at 298.15 K (kcal/mol): -1434.446668442