Molecule SMILES: O=C1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.79462, 2.46528, 2.06223
Dipole moment mu (Debye): 3.8199
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 674.097
Zero-point vibrational energy (Hartree): 0.097039
Internal energy at 0 K (Hartree): -398.56666
Internal energy at 298.15 K (Hartree): -398.560994
Enthalpy at 298.15 K (Hartree): -398.560049
Free energy at 298.15 K (Hartree): -398.596416
Heat capacity at 298.15 K (cal/mol K): 21.971
Atomization energy at 0 K (kcal/mol): -1329.3251057441
Atomization energy at 298.15 K (kcal/mol): -1337.323962967
Atomization enthalpy at 298.15 K (kcal/mol): -1344.434894955
Atomization free energy at 298.15 K (kcal/mol): -1240.732757615