Molecule SMILES: CC(O)C12CN1C(=O)C2
Rotational constants A, B, C (GHz): 3.22915, 1.23949, 1.08255
Dipole moment mu (Debye): 3.6171
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1154.8314
Zero-point vibrational energy (Hartree): 0.146397
Internal energy at 0 K (Hartree): -439.067993
Internal energy at 298.15 K (Hartree): -439.059368
Enthalpy at 298.15 K (Hartree): -439.058424
Free energy at 298.15 K (Hartree): -439.101361
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1739.382784465
Atomization energy at 298.15 K (kcal/mol): -1749.9682337861
Atomization enthalpy at 298.15 K (kcal/mol): -1760.044145799
Atomization free energy at 298.15 K (kcal/mol): -1617.1879568951