Molecule SMILES: c1cc(ccc1CO)N
Rotational constants A, B, C (GHz): 4.69287, 0.95248, 0.80857
Dipole moment mu (Debye): 0.6388
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1392.4748
Zero-point vibrational energy (Hartree): 0.149397
Internal energy at 0 K (Hartree): -402.009394
Internal energy at 298.15 K (Hartree): -402.000832
Enthalpy at 298.15 K (Hartree): -401.999888
Free energy at 298.15 K (Hartree): -402.042931
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1839.287237337
Atomization energy at 298.15 K (kcal/mol): -1849.9128472341
Atomization enthalpy at 298.15 K (kcal/mol): -1859.988759247
Atomization free energy at 298.15 K (kcal/mol): -1717.45448246