Molecule SMILES: CNc1c(cco1)OC
Rotational constants A, B, C (GHz): 2.38678, 1.40348, 0.9324
Dipole moment mu (Debye): 0.7949
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1271.0738
Zero-point vibrational energy (Hartree): 0.147097
Internal energy at 0 K (Hartree): -439.084674
Internal energy at 298.15 K (Hartree): -439.075308
Enthalpy at 298.15 K (Hartree): -439.074364
Free energy at 298.15 K (Hartree): -439.119857
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1749.8502620941
Atomization energy at 298.15 K (kcal/mol): -1759.970727246
Atomization enthalpy at 298.15 K (kcal/mol): -1770.046639259
Atomization free energy at 298.15 K (kcal/mol): -1628.794363359