Molecule SMILES: N=C1CC2(CO2)CCO1
Rotational constants A, B, C (GHz): 2.93671, 1.37812, 1.06147
Dipole moment mu (Debye): 2.5499
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1135.0969
Zero-point vibrational energy (Hartree): 0.148852
Internal energy at 0 K (Hartree): -439.083394
Internal energy at 298.15 K (Hartree): -439.075607
Enthalpy at 298.15 K (Hartree): -439.074663
Free energy at 298.15 K (Hartree): -439.116158
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1749.047050574
Atomization energy at 298.15 K (kcal/mol): -1760.158352437
Atomization enthalpy at 298.15 K (kcal/mol): -1770.23426445
Atomization free energy at 298.15 K (kcal/mol): -1626.473207568