Molecule SMILES: CCNc1cnco1
Rotational constants A, B, C (GHz): 7.32601, 1.12478, 1.00384
Dipole moment mu (Debye): 3.1605
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1154.2529
Zero-point vibrational energy (Hartree): 0.131822
Internal energy at 0 K (Hartree): -379.946224
Internal energy at 298.15 K (Hartree): -379.938511
Enthalpy at 298.15 K (Hartree): -379.937566
Free energy at 298.15 K (Hartree): -379.979304
Heat capacity at 298.15 K (cal/mol K): 27.478
Atomization energy at 0 K (kcal/mol): -1554.891373411
Atomization energy at 298.15 K (kcal/mol): -1564.271377943
Atomization enthalpy at 298.15 K (kcal/mol): -1573.161297946
Atomization free energy at 298.15 K (kcal/mol): -1448.276339293