Molecule SMILES: CC12CN3C1C2(O)C3=N
Rotational constants A, B, C (GHz): 2.72846, 1.80378, 1.29657
Dipole moment mu (Debye): 2.1207
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 990.7882
Zero-point vibrational energy (Hartree): 0.135386
Internal energy at 0 K (Hartree): -417.935026
Internal energy at 298.15 K (Hartree): -417.926978
Enthalpy at 298.15 K (Hartree): -417.926034
Free energy at 298.15 K (Hartree): -417.967161
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1644.016476681
Atomization energy at 298.15 K (kcal/mol): -1654.0754459511
Atomization enthalpy at 298.15 K (kcal/mol): -1663.558361959
Atomization free energy at 298.15 K (kcal/mol): -1527.681328153