Molecule SMILES: O=CC1C2NC2C2CN12
Rotational constants A, B, C (GHz): 2.82207, 1.74934, 1.38953
Dipole moment mu (Debye): 4.3901
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 950.3543
Zero-point vibrational energy (Hartree): 0.137268
Internal energy at 0 K (Hartree): -417.954727
Internal energy at 298.15 K (Hartree): -417.947545
Enthalpy at 298.15 K (Hartree): -417.946601
Free energy at 298.15 K (Hartree): -417.986478
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1656.37903149
Atomization energy at 298.15 K (kcal/mol): -1666.981423554
Atomization enthalpy at 298.15 K (kcal/mol): -1676.464339562
Atomization free energy at 298.15 K (kcal/mol): -1539.802919506