Molecule SMILES: Cn1cc(cc1CO)N
Rotational constants A, B, C (GHz): 2.34914, 1.30288, 0.85626
Dipole moment mu (Debye): 2.4757
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1338.5287
Zero-point vibrational energy (Hartree): 0.159624
Internal energy at 0 K (Hartree): -419.225837
Internal energy at 298.15 K (Hartree): -419.216032
Enthalpy at 298.15 K (Hartree): -419.215087
Free energy at 298.15 K (Hartree): -419.261039
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1826.160376566
Atomization energy at 298.15 K (kcal/mol): -1836.893918011
Atomization enthalpy at 298.15 K (kcal/mol): -1847.56219852
Atomization free energy at 298.15 K (kcal/mol): -1698.378836369