Molecule SMILES: N=C1OCCC(=O)CO1
Rotational constants A, B, C (GHz): 3.14596, 1.36167, 1.03359
Dipole moment mu (Debye): 1.331
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1110.1019
Zero-point vibrational energy (Hartree): 0.124377
Internal energy at 0 K (Hartree): -475.036732
Internal energy at 298.15 K (Hartree): -475.028691
Enthalpy at 298.15 K (Hartree): -475.027747
Free energy at 298.15 K (Hartree): -475.070438
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1583.432992767
Atomization energy at 298.15 K (kcal/mol): -1592.607174347
Atomization enthalpy at 298.15 K (kcal/mol): -1601.49709435
Atomization free energy at 298.15 K (kcal/mol): -1474.5652013391