Molecule SMILES: O=CN1C2CC3NC3C12
Rotational constants A, B, C (GHz): 2.78913, 1.66109, 1.5667
Dipole moment mu (Debye): 5.0576
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 929.0824
Zero-point vibrational energy (Hartree): 0.138176
Internal energy at 0 K (Hartree): -417.978347
Internal energy at 298.15 K (Hartree): -417.971328
Enthalpy at 298.15 K (Hartree): -417.970384
Free energy at 298.15 K (Hartree): -418.009781
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1671.20079407
Atomization energy at 298.15 K (kcal/mol): -1681.9054701011
Atomization enthalpy at 298.15 K (kcal/mol): -1691.388386109
Atomization free energy at 298.15 K (kcal/mol): -1554.425761733