Molecule SMILES: O=C1NC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.68566, 1.43872, 1.2092
Dipole moment mu (Debye): 5.215
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1013.617
Zero-point vibrational energy (Hartree): 0.127481
Internal energy at 0 K (Hartree): -437.953028
Internal energy at 298.15 K (Hartree): -437.946112
Enthalpy at 298.15 K (Hartree): -437.945167
Free energy at 298.15 K (Hartree): -437.984706
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1667.5838321941
Atomization energy at 298.15 K (kcal/mol): -1677.4645889081
Atomization enthalpy at 298.15 K (kcal/mol): -1686.353881402
Atomization free energy at 298.15 K (kcal/mol): -1557.699476186