Molecule SMILES: CNc1cc(oc1)CO
Rotational constants A, B, C (GHz): 4.77592, 0.85325, 0.7407
Dipole moment mu (Debye): 2.4341
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1518.8261
Zero-point vibrational energy (Hartree): 0.147659
Internal energy at 0 K (Hartree): -439.094676
Internal energy at 298.15 K (Hartree): -439.085494
Enthalpy at 298.15 K (Hartree): -439.08455
Free energy at 298.15 K (Hartree): -439.129133
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1756.126607112
Atomization energy at 298.15 K (kcal/mol): -1766.36253392
Atomization enthalpy at 298.15 K (kcal/mol): -1776.438445933
Atomization free energy at 298.15 K (kcal/mol): -1634.615136843