Molecule SMILES: N=C1CC2(CCO2)CO1
Rotational constants A, B, C (GHz): 3.94575, 1.16778, 1.08432
Dipole moment mu (Debye): 4.1779
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1157.9124
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -439.088782
Internal energy at 298.15 K (Hartree): -439.0809
Enthalpy at 298.15 K (Hartree): -439.079956
Free energy at 298.15 K (Hartree): -439.121861
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1752.428069066
Atomization energy at 298.15 K (kcal/mol): -1763.479757574
Atomization enthalpy at 298.15 K (kcal/mol): -1773.555669587
Atomization free energy at 298.15 K (kcal/mol): -1630.0518913951