Molecule SMILES: CCN(C)c1ccco1
Rotational constants A, B, C (GHz): 3.01377, 1.2462, 0.99894
Dipole moment mu (Debye): 1.4072
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.1726
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1254.9644
Zero-point vibrational energy (Hartree): 0.170898
Internal energy at 0 K (Hartree): -403.169008
Internal energy at 298.15 K (Hartree): -403.159761
Enthalpy at 298.15 K (Hartree): -403.158817
Free energy at 298.15 K (Hartree): -403.203576
Heat capacity at 298.15 K (cal/mol K): 34.078
Atomization energy at 0 K (kcal/mol): -1939.1038389491
Atomization energy at 298.15 K (kcal/mol): -1951.0767106691
Atomization enthalpy at 298.15 K (kcal/mol): -1962.338614692
Atomization free energy at 298.15 K (kcal/mol): -1804.547084079