Molecule SMILES: N=C1OCC2CC1CO2
Rotational constants A, B, C (GHz): 2.7607, 1.76754, 1.4382
Dipole moment mu (Debye): 2.5279
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 954.5595
Zero-point vibrational energy (Hartree): 0.151208
Internal energy at 0 K (Hartree): -439.107019
Internal energy at 298.15 K (Hartree): -439.0999
Enthalpy at 298.15 K (Hartree): -439.098956
Free energy at 298.15 K (Hartree): -439.138805
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1763.871950699
Atomization energy at 298.15 K (kcal/mol): -1775.402428574
Atomization enthalpy at 298.15 K (kcal/mol): -1785.478340587
Atomization free energy at 298.15 K (kcal/mol): -1640.684403891