Molecule SMILES: CNc1cc[nH]c1CO
Rotational constants A, B, C (GHz): 2.4977, 1.24401, 0.86638
Dipole moment mu (Debye): 0.7646
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.173
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1341.4848
Zero-point vibrational energy (Hartree): 0.160416
Internal energy at 0 K (Hartree): -419.224858
Internal energy at 298.15 K (Hartree): -419.215449
Enthalpy at 298.15 K (Hartree): -419.214505
Free energy at 298.15 K (Hartree): -419.259662
Heat capacity at 298.15 K (cal/mol K): 34.53
Atomization energy at 0 K (kcal/mol): -1825.546045255
Atomization energy at 298.15 K (kcal/mol): -1836.528080264
Atomization enthalpy at 298.15 K (kcal/mol): -1847.196988282
Atomization free energy at 298.15 K (kcal/mol): -1697.514756476