Molecule SMILES: CC12NC3C1OC23C#N
Rotational constants A, B, C (GHz): 2.59736, 1.57452, 1.44089
Dipole moment mu (Debye): 3.2319
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 968.4238
Zero-point vibrational energy (Hartree): 0.111832
Internal energy at 0 K (Hartree): -416.705533
Internal energy at 298.15 K (Hartree): -416.698018
Enthalpy at 298.15 K (Hartree): -416.697074
Free energy at 298.15 K (Hartree): -416.737464
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1500.350173658
Atomization energy at 298.15 K (kcal/mol): -1508.966499737
Atomization enthalpy at 298.15 K (kcal/mol): -1517.263423735
Atomization free energy at 298.15 K (kcal/mol): -1397.257975066