Molecule SMILES: CCn1cc(cn1)NC
Rotational constants A, B, C (GHz): 4.95613, 0.85078, 0.79136
Dipole moment mu (Debye): 2.506
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1530.8212
Zero-point vibrational energy (Hartree): 0.172166
Internal energy at 0 K (Hartree): -399.341765
Internal energy at 298.15 K (Hartree): -399.332303
Enthalpy at 298.15 K (Hartree): -399.331358
Free energy at 298.15 K (Hartree): -399.377027
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1886.635301423
Atomization energy at 298.15 K (kcal/mol): -1898.4726311991
Atomization enthalpy at 298.15 K (kcal/mol): -1909.733907713
Atomization free energy at 298.15 K (kcal/mol): -1752.153847633