Molecule SMILES: Cn1cc(c(c1)N)CO
Rotational constants A, B, C (GHz): 2.25053, 1.34301, 0.85197
Dipole moment mu (Debye): 1.0045
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.173
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1348.336
Zero-point vibrational energy (Hartree): 0.159237
Internal energy at 0 K (Hartree): -419.224453
Internal energy at 298.15 K (Hartree): -419.214456
Enthalpy at 298.15 K (Hartree): -419.213512
Free energy at 298.15 K (Hartree): -419.260054
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1825.29190411
Atomization energy at 298.15 K (kcal/mol): -1835.904963827
Atomization enthalpy at 298.15 K (kcal/mol): -1846.573871845
Atomization free energy at 298.15 K (kcal/mol): -1697.760740004