Molecule SMILES: OC1(CCC2NC12)C#N
Rotational constants A, B, C (GHz): 2.63658, 1.50451, 1.33231
Dipole moment mu (Debye): 2.7443
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1018.838
Zero-point vibrational energy (Hartree): 0.137186
Internal energy at 0 K (Hartree): -418.001252
Internal energy at 298.15 K (Hartree): -417.993276
Enthalpy at 298.15 K (Hartree): -417.992332
Free energy at 298.15 K (Hartree): -418.03354
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1685.5738877151
Atomization energy at 298.15 K (kcal/mol): -1695.6780376331
Atomization enthalpy at 298.15 K (kcal/mol): -1705.160953641
Atomization free energy at 298.15 K (kcal/mol): -1569.3347480641