Molecule SMILES: O=C1CC2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.2932, 1.93675, 1.56021
Dipole moment mu (Debye): 2.8077
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 842.1732
Zero-point vibrational energy (Hartree): 0.115503
Internal energy at 0 K (Hartree): -416.811204
Internal energy at 298.15 K (Hartree): -416.805083
Enthalpy at 298.15 K (Hartree): -416.804139
Free energy at 298.15 K (Hartree): -416.841695
Heat capacity at 298.15 K (cal/mol K): 24.791
Atomization energy at 0 K (kcal/mol): -1566.659677197
Atomization energy at 298.15 K (kcal/mol): -1576.1507508221
Atomization enthalpy at 298.15 K (kcal/mol): -1584.44767482
Atomization free energy at 298.15 K (kcal/mol): -1462.663865645