Molecule SMILES: c1nc(c(=O)on1)CO
Rotational constants A, B, C (GHz): 2.80738, 1.51777, 0.99113
Dipole moment mu (Debye): 2.3348
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1083.0858
Zero-point vibrational energy (Hartree): 0.088308
Internal energy at 0 K (Hartree): -489.86991
Internal energy at 298.15 K (Hartree): -489.862194
Enthalpy at 298.15 K (Hartree): -489.86125
Free energy at 298.15 K (Hartree): -489.902685
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1330.489134939
Atomization energy at 298.15 K (kcal/mol): -1337.200971203
Atomization enthalpy at 298.15 K (kcal/mol): -1344.311903191
Atomization free energy at 298.15 K (kcal/mol): -1240.7854683711