Molecule SMILES: c1coc(c1N)CC=O
Rotational constants A, B, C (GHz): 3.09614, 1.30994, 0.98146
Dipole moment mu (Debye): 1.9655
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1158.0735
Zero-point vibrational energy (Hartree): 0.124109
Internal energy at 0 K (Hartree): -437.916529
Internal energy at 298.15 K (Hartree): -437.908077
Enthalpy at 298.15 K (Hartree): -437.907133
Free energy at 298.15 K (Hartree): -437.950074
Heat capacity at 298.15 K (cal/mol K): 30.984
Atomization energy at 0 K (kcal/mol): -1644.6803812031
Atomization energy at 298.15 K (kcal/mol): -1653.597284093
Atomization enthalpy at 298.15 K (kcal/mol): -1662.487204096
Atomization free energy at 298.15 K (kcal/mol): -1535.967584498