Molecule SMILES: OCC1NC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.56783, 0.88437, 0.82187
Dipole moment mu (Debye): 1.7628
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1392.5086
Zero-point vibrational energy (Hartree): 0.122424
Internal energy at 0 K (Hartree): -474.997913
Internal energy at 298.15 K (Hartree): -474.988679
Enthalpy at 298.15 K (Hartree): -474.987735
Free energy at 298.15 K (Hartree): -475.033199
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1559.073720896
Atomization energy at 298.15 K (kcal/mol): -1567.4992842391
Atomization enthalpy at 298.15 K (kcal/mol): -1576.389204242
Atomization free energy at 298.15 K (kcal/mol): -1451.197393688