Molecule SMILES: Cc1nc(co1)CO
Rotational constants A, B, C (GHz): 6.73434, 1.23871, 1.06007
Dipole moment mu (Debye): 0.4831
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1077.9769
Zero-point vibrational energy (Hartree): 0.11852
Internal energy at 0 K (Hartree): -399.833983
Internal energy at 298.15 K (Hartree): -399.825949
Enthalpy at 298.15 K (Hartree): -399.825005
Free energy at 298.15 K (Hartree): -399.867032
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1496.730074237
Atomization energy at 298.15 K (kcal/mol): -1505.020095636
Atomization enthalpy at 298.15 K (kcal/mol): -1513.317647143
Atomization free energy at 298.15 K (kcal/mol): -1396.833151473