Molecule SMILES: CC1NC11CN(C)C1
Rotational constants A, B, C (GHz): 4.93079, 1.25212, 1.15776
Dipole moment mu (Debye): 1.1181
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1127.0785
Zero-point vibrational energy (Hartree): 0.176715
Internal energy at 0 K (Hartree): -345.13384
Internal energy at 298.15 K (Hartree): -345.125381
Enthalpy at 298.15 K (Hartree): -345.124437
Free energy at 298.15 K (Hartree): -345.166517
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1808.61271489
Atomization energy at 298.15 K (kcal/mol): -1821.079436193
Atomization enthalpy at 298.15 K (kcal/mol): -1832.341967725
Atomization free energy at 298.15 K (kcal/mol): -1675.258894773