Molecule SMILES: O=C1OC2CC3C2N13
Rotational constants A, B, C (GHz): 4.35739, 2.36342, 2.02664
Dipole moment mu (Debye): 5.0993
Isotropic polarizability alpha (Bohr^3): 56.35
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 673.3127
Zero-point vibrational energy (Hartree): 0.097704
Internal energy at 0 K (Hartree): -398.590264
Internal energy at 298.15 K (Hartree): -398.584929
Enthalpy at 298.15 K (Hartree): -398.583985
Free energy at 298.15 K (Hartree): -398.61965
Heat capacity at 298.15 K (cal/mol K): 21.248
Atomization energy at 0 K (kcal/mol): -1344.1368281801
Atomization energy at 298.15 K (kcal/mol): -1352.343390882
Atomization enthalpy at 298.15 K (kcal/mol): -1359.454950379
Atomization free energy at 298.15 K (kcal/mol): -1255.312301721