Molecule SMILES: OCC1C(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.94308, 1.11318, 0.89257
Dipole moment mu (Debye): 3.5501
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1263.1925
Zero-point vibrational energy (Hartree): 0.12288
Internal energy at 0 K (Hartree): -475.041654
Internal energy at 298.15 K (Hartree): -475.032688
Enthalpy at 298.15 K (Hartree): -475.031744
Free energy at 298.15 K (Hartree): -475.076207
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1586.521592065
Atomization energy at 298.15 K (kcal/mol): -1595.11532782
Atomization enthalpy at 298.15 K (kcal/mol): -1604.005247823
Atomization free energy at 298.15 K (kcal/mol): -1478.18530076