Molecule SMILES: CC12NC1COC2C#N
Rotational constants A, B, C (GHz): 2.41748, 1.65946, 1.2109
Dipole moment mu (Debye): 6.0491
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1052.5761
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -417.996072
Internal energy at 298.15 K (Hartree): -417.987952
Enthalpy at 298.15 K (Hartree): -417.987008
Free energy at 298.15 K (Hartree): -418.028779
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1682.3233910951
Atomization energy at 298.15 K (kcal/mol): -1692.3371797171
Atomization enthalpy at 298.15 K (kcal/mol): -1701.820095725
Atomization free energy at 298.15 K (kcal/mol): -1566.347177715