Molecule SMILES: c1c(c(co1)N)CO
Rotational constants A, B, C (GHz): 3.26108, 1.79582, 1.16887
Dipole moment mu (Debye): 2.7751
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 968.0586
Zero-point vibrational energy (Hartree): 0.119372
Internal energy at 0 K (Hartree): -399.807343
Internal energy at 298.15 K (Hartree): -399.799394
Enthalpy at 298.15 K (Hartree): -399.79845
Free energy at 298.15 K (Hartree): -399.84004
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1480.013234477
Atomization energy at 298.15 K (kcal/mol): -1488.356594141
Atomization enthalpy at 298.15 K (kcal/mol): -1496.654145648
Atomization free energy at 298.15 K (kcal/mol): -1379.895428545