Molecule SMILES: C1OC11C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.45913, 1.55652, 1.52205
Dipole moment mu (Debye): 1.2899
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 889.1612
Zero-point vibrational energy (Hartree): 0.125618
Internal energy at 0 K (Hartree): -400.622453
Internal energy at 298.15 K (Hartree): -400.616399
Enthalpy at 298.15 K (Hartree): -400.615455
Free energy at 298.15 K (Hartree): -400.652706
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1596.8208972821
Atomization energy at 298.15 K (kcal/mol): -1607.2431942631
Atomization enthalpy at 298.15 K (kcal/mol): -1616.133114266
Atomization free energy at 298.15 K (kcal/mol): -1486.2983646211