Molecule SMILES: OCC12NC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.31192, 1.59428, 1.14526
Dipole moment mu (Debye): 0.729
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1066.4221
Zero-point vibrational energy (Hartree): 0.123908
Internal energy at 0 K (Hartree): -474.95408
Internal energy at 298.15 K (Hartree): -474.945844
Enthalpy at 298.15 K (Hartree): -474.9449
Free energy at 298.15 K (Hartree): -474.98721
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1531.568118899
Atomization energy at 298.15 K (kcal/mol): -1540.6199362241
Atomization enthalpy at 298.15 K (kcal/mol): -1549.509856227
Atomization free energy at 298.15 K (kcal/mol): -1422.3388822871