Molecule SMILES: c1c(nco1)O
Rotational constants A, B, C (GHz): 9.6847, 3.7549, 2.70582
Dipole moment mu (Debye): 0.4508
Isotropic polarizability alpha (Bohr^3): 39.79
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 435.5044
Zero-point vibrational energy (Hartree): 0.063161
Internal energy at 0 K (Hartree): -321.252793
Internal energy at 298.15 K (Hartree): -321.24821
Enthalpy at 298.15 K (Hartree): -321.247265
Free energy at 298.15 K (Hartree): -321.280543
Heat capacity at 298.15 K (cal/mol K): 16.639
Atomization energy at 0 K (kcal/mol): -940.409460251
Atomization energy at 298.15 K (kcal/mol): -945.532443727
Atomization enthalpy at 298.15 K (kcal/mol): -950.272646713
Atomization free energy at 298.15 K (kcal/mol): -882.18352765