Molecule SMILES: CCc1cc(oc1O)N
Rotational constants A, B, C (GHz): 2.60349, 1.21326, 0.8795
Dipole moment mu (Debye): 1.8802
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1333.1555
Zero-point vibrational energy (Hartree): 0.146646
Internal energy at 0 K (Hartree): -439.115839
Internal energy at 298.15 K (Hartree): -439.106185
Enthalpy at 298.15 K (Hartree): -439.10524
Free energy at 298.15 K (Hartree): -439.150768
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1769.4065800791
Atomization energy at 298.15 K (kcal/mol): -1779.346322639
Atomization enthalpy at 298.15 K (kcal/mol): -1789.421607143
Atomization free energy at 298.15 K (kcal/mol): -1648.1912940581