Molecule SMILES: N=C1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.84178, 2.19867, 2.01663
Dipole moment mu (Debye): 2.4089
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 724.0256
Zero-point vibrational energy (Hartree): 0.122365
Internal energy at 0 K (Hartree): -399.820153
Internal energy at 298.15 K (Hartree): -399.81441
Enthalpy at 298.15 K (Hartree): -399.813465
Free energy at 298.15 K (Hartree): -399.849901
Heat capacity at 298.15 K (cal/mol K): 23.163
Atomization energy at 0 K (kcal/mol): -1488.051624767
Atomization energy at 298.15 K (kcal/mol): -1497.779269285
Atomization enthalpy at 298.15 K (kcal/mol): -1506.076193283
Atomization free energy at 298.15 K (kcal/mol): -1386.083294794