Molecule SMILES: CCNc1cc(no1)C
Rotational constants A, B, C (GHz): 6.62045, 0.77299, 0.70389
Dipole moment mu (Debye): 3.7465
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1641.2987
Zero-point vibrational energy (Hartree): 0.158744
Internal energy at 0 K (Hartree): -419.215108
Internal energy at 298.15 K (Hartree): -419.205614
Enthalpy at 298.15 K (Hartree): -419.20467
Free energy at 298.15 K (Hartree): -419.250176
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1819.427832505
Atomization energy at 298.15 K (kcal/mol): -1830.3565292491
Atomization enthalpy at 298.15 K (kcal/mol): -1841.025437267
Atomization free energy at 298.15 K (kcal/mol): -1691.5622061021