Molecule SMILES: c1nc(=O)nco1
Rotational constants A, B, C (GHz): 6.21503, 2.98117, 2.01475
Dipole moment mu (Debye): 5.2453
Isotropic polarizability alpha (Bohr^3): 45.42
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 558.3529
Zero-point vibrational energy (Hartree): 0.056738
Internal energy at 0 K (Hartree): -375.410333
Internal energy at 298.15 K (Hartree): -375.405204
Enthalpy at 298.15 K (Hartree): -375.40426
Free energy at 298.15 K (Hartree): -375.440082
Heat capacity at 298.15 K (cal/mol K): 17.612
Atomization energy at 0 K (kcal/mol): -986.815005819
Atomization energy at 298.15 K (kcal/mol): -991.595369381
Atomization enthalpy at 298.15 K (kcal/mol): -996.335572367
Atomization free energy at 298.15 K (kcal/mol): -927.093719271