Molecule SMILES: c1c(=O)nc(on1)CO
Rotational constants A, B, C (GHz): 2.95355, 1.38657, 0.94915
Dipole moment mu (Debye): 2.3642
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1128.1966
Zero-point vibrational energy (Hartree): 0.08831
Internal energy at 0 K (Hartree): -489.871191
Internal energy at 298.15 K (Hartree): -489.863399
Enthalpy at 298.15 K (Hartree): -489.862455
Free energy at 298.15 K (Hartree): -489.904471
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1331.2929739681
Atomization energy at 298.15 K (kcal/mol): -1337.957119548
Atomization enthalpy at 298.15 K (kcal/mol): -1345.068051536
Atomization free energy at 298.15 K (kcal/mol): -1241.906199445