Molecule SMILES: O=CC12C3CN=C1NC23
Rotational constants A, B, C (GHz): 3.28755, 1.53003, 1.32375
Dipole moment mu (Debye): 0.6664
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 960.3616
Zero-point vibrational energy (Hartree): 0.111856
Internal energy at 0 K (Hartree): -416.669483
Internal energy at 298.15 K (Hartree): -416.66226
Enthalpy at 298.15 K (Hartree): -416.661316
Free energy at 298.15 K (Hartree): -416.701759
Heat capacity at 298.15 K (cal/mol K): 27.172
Atomization energy at 0 K (kcal/mol): -1477.7284742081
Atomization energy at 298.15 K (kcal/mol): -1486.5280329151
Atomization enthalpy at 298.15 K (kcal/mol): -1494.824956913
Atomization free energy at 298.15 K (kcal/mol): -1374.852766221