Molecule SMILES: C(C=O)c1nc(no1)O
Rotational constants A, B, C (GHz): 4.74855, 0.88363, 0.79048
Dipole moment mu (Debye): 2.8779
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1346.0826
Zero-point vibrational energy (Hartree): 0.088164
Internal energy at 0 K (Hartree): -489.893495
Internal energy at 298.15 K (Hartree): -489.885531
Enthalpy at 298.15 K (Hartree): -489.884587
Free energy at 298.15 K (Hartree): -489.927798
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1345.288934704
Atomization energy at 298.15 K (kcal/mol): -1351.845148736
Atomization enthalpy at 298.15 K (kcal/mol): -1358.956080724
Atomization free energy at 298.15 K (kcal/mol): -1256.544101888