Molecule SMILES: c1coc(n1)CC=O
Rotational constants A, B, C (GHz): 6.27944, 1.23691, 1.12039
Dipole moment mu (Debye): 2.2108
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1007.06
Zero-point vibrational energy (Hartree): 0.095514
Internal energy at 0 K (Hartree): -398.638394
Internal energy at 298.15 K (Hartree): -398.631367
Enthalpy at 298.15 K (Hartree): -398.630423
Free energy at 298.15 K (Hartree): -398.671434
Heat capacity at 298.15 K (cal/mol K): 24.057
Atomization energy at 0 K (kcal/mol): -1374.33883635
Atomization energy at 298.15 K (kcal/mol): -1381.4836538241
Atomization enthalpy at 298.15 K (kcal/mol): -1388.595213321
Atomization free energy at 298.15 K (kcal/mol): -1287.807227777