Molecule SMILES: OC1(CC2NC2C1)C#N
Rotational constants A, B, C (GHz): 2.91505, 1.35325, 1.22693
Dipole moment mu (Debye): 2.6898
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1063.7415
Zero-point vibrational energy (Hartree): 0.137108
Internal energy at 0 K (Hartree): -417.997961
Internal energy at 298.15 K (Hartree): -417.989995
Enthalpy at 298.15 K (Hartree): -417.989051
Free energy at 298.15 K (Hartree): -418.030556
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1683.508755596
Atomization energy at 298.15 K (kcal/mol): -1693.619180604
Atomization enthalpy at 298.15 K (kcal/mol): -1703.102096612
Atomization free energy at 298.15 K (kcal/mol): -1567.462261208