Molecule SMILES: N=C1OCC(=O)CO1
Rotational constants A, B, C (GHz): 5.17616, 1.64471, 1.30899
Dipole moment mu (Debye): 1.7445
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 864.6132
Zero-point vibrational energy (Hartree): 0.095775
Internal energy at 0 K (Hartree): -435.755845
Internal energy at 298.15 K (Hartree): -435.749073
Enthalpy at 298.15 K (Hartree): -435.748129
Free energy at 298.15 K (Hartree): -435.787381
Heat capacity at 298.15 K (cal/mol K): 24.545
Atomization energy at 0 K (kcal/mol): -1311.3645431461
Atomization energy at 298.15 K (kcal/mol): -1318.668747906
Atomization enthalpy at 298.15 K (kcal/mol): -1325.780307403
Atomization free energy at 298.15 K (kcal/mol): -1223.633137365