Molecule SMILES: OC1CC2NC2C1C#N
Rotational constants A, B, C (GHz): 2.81135, 1.52261, 1.26022
Dipole moment mu (Debye): 6.1898
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1021.625
Zero-point vibrational energy (Hartree): 0.138559
Internal energy at 0 K (Hartree): -418.007904
Internal energy at 298.15 K (Hartree): -418.000425
Enthalpy at 298.15 K (Hartree): -417.999481
Free energy at 298.15 K (Hartree): -418.039804
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1689.748077583
Atomization energy at 298.15 K (kcal/mol): -1700.1640994741
Atomization enthalpy at 298.15 K (kcal/mol): -1709.647015482
Atomization free energy at 298.15 K (kcal/mol): -1573.2654644401