Molecule SMILES: c1c(nco1)C=O
Rotational constants A, B, C (GHz): 8.6338, 2.03384, 1.64608
Dipole moment mu (Debye): 4.2594
Isotropic polarizability alpha (Bohr^3): 50.43
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 670.2078
Zero-point vibrational energy (Hartree): 0.067869
Internal energy at 0 K (Hartree): -359.346839
Internal energy at 298.15 K (Hartree): -359.341418
Enthalpy at 298.15 K (Hartree): -359.340474
Free energy at 298.15 K (Hartree): -359.376316
Heat capacity at 298.15 K (cal/mol K): 18.797
Atomization energy at 0 K (kcal/mol): -1095.576120717
Atomization energy at 298.15 K (kcal/mol): -1101.062431904
Atomization enthalpy at 298.15 K (kcal/mol): -1106.395630895
Atomization free energy at 298.15 K (kcal/mol): -1029.306777754