Molecule SMILES: CNC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.65073, 1.30185, 1.04554
Dipole moment mu (Debye): 5.4755
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1183.5108
Zero-point vibrational energy (Hartree): 0.135391
Internal energy at 0 K (Hartree): -417.959621
Internal energy at 298.15 K (Hartree): -417.950949
Enthalpy at 298.15 K (Hartree): -417.950005
Free energy at 298.15 K (Hartree): -417.99323
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1659.4500605361
Atomization energy at 298.15 K (kcal/mol): -1669.11746419
Atomization enthalpy at 298.15 K (kcal/mol): -1678.600380198
Atomization free energy at 298.15 K (kcal/mol): -1544.039860274