Molecule SMILES: c1cn(cc1O)C=O
Rotational constants A, B, C (GHz): 7.09131, 1.30163, 1.09977
Dipole moment mu (Debye): 2.5436
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 983.6472
Zero-point vibrational energy (Hartree): 0.096143
Internal energy at 0 K (Hartree): -398.648191
Internal energy at 298.15 K (Hartree): -398.641255
Enthalpy at 298.15 K (Hartree): -398.640311
Free energy at 298.15 K (Hartree): -398.67927
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1380.486542023
Atomization energy at 298.15 K (kcal/mol): -1387.688462816
Atomization enthalpy at 298.15 K (kcal/mol): -1394.800022313
Atomization free energy at 298.15 K (kcal/mol): -1292.724388301