Molecule SMILES: CN(C)c1cocc1N
Rotational constants A, B, C (GHz): 2.5497, 1.46007, 1.0112
Dipole moment mu (Debye): 1.5598
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1198.7038
Zero-point vibrational energy (Hartree): 0.160022
Internal energy at 0 K (Hartree): -419.209581
Internal energy at 298.15 K (Hartree): -419.200568
Enthalpy at 298.15 K (Hartree): -419.199624
Free energy at 298.15 K (Hartree): -419.243005
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1815.9595902621
Atomization energy at 298.15 K (kcal/mol): -1827.190118835
Atomization enthalpy at 298.15 K (kcal/mol): -1837.859026853
Atomization free energy at 298.15 K (kcal/mol): -1687.062339063