Molecule SMILES: c1cc(oc1CO)N
Rotational constants A, B, C (GHz): 4.60373, 1.39103, 1.1359
Dipole moment mu (Debye): 2.579
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1022.7476
Zero-point vibrational energy (Hartree): 0.119345
Internal energy at 0 K (Hartree): -399.819296
Internal energy at 298.15 K (Hartree): -399.811378
Enthalpy at 298.15 K (Hartree): -399.810434
Free energy at 298.15 K (Hartree): -399.851893
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1487.5138495541
Atomization energy at 298.15 K (kcal/mol): -1495.876661997
Atomization enthalpy at 298.15 K (kcal/mol): -1504.174213504
Atomization free energy at 298.15 K (kcal/mol): -1387.3332927221