Molecule SMILES: O=C1CN=C2NC3C2C13
Rotational constants A, B, C (GHz): 3.21239, 1.79906, 1.42167
Dipole moment mu (Debye): 4.6505
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 894.1811
Zero-point vibrational energy (Hartree): 0.113711
Internal energy at 0 K (Hartree): -416.724388
Internal energy at 298.15 K (Hartree): -416.717936
Enthalpy at 298.15 K (Hartree): -416.716991
Free energy at 298.15 K (Hartree): -416.755114
Heat capacity at 298.15 K (cal/mol K): 26.303
Atomization energy at 0 K (kcal/mol): -1512.181855853
Atomization energy at 298.15 K (kcal/mol): -1521.465223999
Atomization enthalpy at 298.15 K (kcal/mol): -1529.761520488
Atomization free energy at 298.15 K (kcal/mol): -1408.333508916