Molecule SMILES: CNc1cc(co1)CO
Rotational constants A, B, C (GHz): 5.8448, 0.81458, 0.73525
Dipole moment mu (Debye): 3.0279
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1530.9341
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -439.097144
Internal energy at 298.15 K (Hartree): -439.087851
Enthalpy at 298.15 K (Hartree): -439.086907
Free energy at 298.15 K (Hartree): -439.131893
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1757.6752993241
Atomization energy at 298.15 K (kcal/mol): -1767.8415726331
Atomization enthalpy at 298.15 K (kcal/mol): -1777.917484646
Atomization free energy at 298.15 K (kcal/mol): -1636.347061683