Molecule SMILES: N=C1CC(CC2CO2)O1
Rotational constants A, B, C (GHz): 5.44521, 0.75115, 0.71981
Dipole moment mu (Debye): 2.4091
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1560.047
Zero-point vibrational energy (Hartree): 0.147243
Internal energy at 0 K (Hartree): -439.061108
Internal energy at 298.15 K (Hartree): -439.052638
Enthalpy at 298.15 K (Hartree): -439.051694
Free energy at 298.15 K (Hartree): -439.095457
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1735.062385
Atomization energy at 298.15 K (kcal/mol): -1745.7450982161
Atomization enthalpy at 298.15 K (kcal/mol): -1755.821010229
Atomization free energy at 298.15 K (kcal/mol): -1613.4831437591