Molecule SMILES: Cc1cc(co1)N
Rotational constants A, B, C (GHz): 7.24104, 1.97969, 1.57321
Dipole moment mu (Debye): 1.4862
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 767.2702
Zero-point vibrational energy (Hartree): 0.114169
Internal energy at 0 K (Hartree): -324.605613
Internal energy at 298.15 K (Hartree): -324.598744
Enthalpy at 298.15 K (Hartree): -324.5978
Free energy at 298.15 K (Hartree): -324.636154
Heat capacity at 298.15 K (cal/mol K): 25.319
Atomization energy at 0 K (kcal/mol): -1393.949747618
Atomization energy at 298.15 K (kcal/mol): -1402.0822642581
Atomization enthalpy at 298.15 K (kcal/mol): -1409.787447269
Atomization free energy at 298.15 K (kcal/mol): -1301.862174359