Molecule SMILES: Cn1c(cc(n1)N)CO
Rotational constants A, B, C (GHz): 3.24199, 1.15956, 0.90496
Dipole moment mu (Debye): 1.6633
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1281.5937
Zero-point vibrational energy (Hartree): 0.148936
Internal energy at 0 K (Hartree): -435.282196
Internal energy at 298.15 K (Hartree): -435.272972
Enthalpy at 298.15 K (Hartree): -435.272027
Free energy at 298.15 K (Hartree): -435.316102
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1712.921984953
Atomization energy at 298.15 K (kcal/mol): -1723.130928874
Atomization enthalpy at 298.15 K (kcal/mol): -1733.206213378
Atomization free energy at 298.15 K (kcal/mol): -1590.704567059