Molecule SMILES: CCC(O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.40594, 1.03317, 0.93005
Dipole moment mu (Debye): 1.6035
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1364.9896
Zero-point vibrational energy (Hartree): 0.19413
Internal energy at 0 K (Hartree): -404.268329
Internal energy at 298.15 K (Hartree): -404.259067
Enthalpy at 298.15 K (Hartree): -404.258123
Free energy at 298.15 K (Hartree): -404.302719
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -2001.0860404241
Atomization energy at 298.15 K (kcal/mol): -2014.826604997
Atomization enthalpy at 298.15 K (kcal/mol): -2027.27450103
Atomization free energy at 298.15 K (kcal/mol): -1853.0466271801