Molecule SMILES: OCC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.77524, 1.03481, 0.93111
Dipole moment mu (Debye): 3.4291
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1277.5078
Zero-point vibrational energy (Hartree): 0.146875
Internal energy at 0 K (Hartree): -438.999858
Internal energy at 298.15 K (Hartree): -438.991188
Enthalpy at 298.15 K (Hartree): -438.990244
Free energy at 298.15 K (Hartree): -439.034834
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1696.6274587501
Atomization energy at 298.15 K (kcal/mol): -1707.1846701661
Atomization enthalpy at 298.15 K (kcal/mol): -1717.2605821791
Atomization free energy at 298.15 K (kcal/mol): -1575.441665652