Molecule SMILES: C1NC23C4C5C4C12OC35
Rotational constants A, B, C (GHz): 3.3474, 2.16326, 1.91147
Dipole moment mu (Debye): 0.7297
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 778.97
Zero-point vibrational energy (Hartree): 0.126113
Internal energy at 0 K (Hartree): -400.593707
Internal energy at 298.15 K (Hartree): -400.587891
Enthalpy at 298.15 K (Hartree): -400.586946
Free energy at 298.15 K (Hartree): -400.623403
Heat capacity at 298.15 K (cal/mol K): 25.371
Atomization energy at 0 K (kcal/mol): -1578.782523568
Atomization energy at 298.15 K (kcal/mol): -1589.3541676911
Atomization enthalpy at 298.15 K (kcal/mol): -1598.243460185
Atomization free energy at 298.15 K (kcal/mol): -1467.910468394