Molecule SMILES: c1cc(ccc1N)O
Rotational constants A, B, C (GHz): 5.60746, 1.47574, 1.16979
Dipole moment mu (Debye): 1.9277
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 970.1908
Zero-point vibrational energy (Hartree): 0.120973
Internal energy at 0 K (Hartree): -362.729084
Internal energy at 298.15 K (Hartree): -362.722039
Enthalpy at 298.15 K (Hartree): -362.721095
Free energy at 298.15 K (Hartree): -362.759822
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1567.580860409
Atomization energy at 298.15 K (kcal/mol): -1576.492115718
Atomization enthalpy at 298.15 K (kcal/mol): -1584.789667225
Atomization free energy at 298.15 K (kcal/mol): -1466.489788018