Molecule SMILES: OC12C3CN3C3C1NC23
Rotational constants A, B, C (GHz): 3.03418, 2.01152, 1.51765
Dipole moment mu (Debye): 1.4989
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 877.7067
Zero-point vibrational energy (Hartree): 0.138614
Internal energy at 0 K (Hartree): -417.902583
Internal energy at 298.15 K (Hartree): -417.896313
Enthalpy at 298.15 K (Hartree): -417.895369
Free energy at 298.15 K (Hartree): -417.932746
Heat capacity at 298.15 K (cal/mol K): 27.088
Atomization energy at 0 K (kcal/mol): -1623.658202194
Atomization energy at 298.15 K (kcal/mol): -1634.8328824661
Atomization enthalpy at 298.15 K (kcal/mol): -1644.315798474
Atomization free energy at 298.15 K (kcal/mol): -1506.085605918