Molecule SMILES: C1OC2C3NC3C3C1C23
Rotational constants A, B, C (GHz): 2.77714, 2.14428, 1.79718
Dipole moment mu (Debye): 2.4774
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 843.1381
Zero-point vibrational energy (Hartree): 0.151958
Internal energy at 0 K (Hartree): -401.901154
Internal energy at 298.15 K (Hartree): -401.895152
Enthalpy at 298.15 K (Hartree): -401.894208
Free energy at 298.15 K (Hartree): -401.931157
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1771.365663177
Atomization energy at 298.15 K (kcal/mol): -1783.597696114
Atomization enthalpy at 298.15 K (kcal/mol): -1793.673608127
Atomization free energy at 298.15 K (kcal/mol): -1647.315291494