Molecule SMILES: O=CC1N=C2CC3C1N23
Rotational constants A, B, C (GHz): 3.73576, 1.44092, 1.33928
Dipole moment mu (Debye): 1.3193
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 959.4344
Zero-point vibrational energy (Hartree): 0.112471
Internal energy at 0 K (Hartree): -416.705384
Internal energy at 298.15 K (Hartree): -416.698511
Enthalpy at 298.15 K (Hartree): -416.697567
Free energy at 298.15 K (Hartree): -416.737177
Heat capacity at 298.15 K (cal/mol K): 26.205
Atomization energy at 0 K (kcal/mol): -1500.256674817
Atomization energy at 298.15 K (kcal/mol): -1509.2758616741
Atomization enthalpy at 298.15 K (kcal/mol): -1517.572785672
Atomization free energy at 298.15 K (kcal/mol): -1397.077879983