Molecule SMILES: CCN(C)c1ccon1
Rotational constants A, B, C (GHz): 3.12583, 1.19587, 0.96011
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1263.0991
Zero-point vibrational energy (Hartree): 0.159318
Internal energy at 0 K (Hartree): -419.196245
Internal energy at 298.15 K (Hartree): -419.187196
Enthalpy at 298.15 K (Hartree): -419.186252
Free energy at 298.15 K (Hartree): -419.230637
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1807.591130238
Atomization energy at 298.15 K (kcal/mol): -1818.799068487
Atomization enthalpy at 298.15 K (kcal/mol): -1829.467976505
Atomization free energy at 298.15 K (kcal/mol): -1679.301307751