Molecule SMILES: CC(O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.758, 1.61554, 1.41679
Dipole moment mu (Debye): 1.6741
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 952.7591
Zero-point vibrational energy (Hartree): 0.165609
Internal energy at 0 K (Hartree): -364.979701
Internal energy at 298.15 K (Hartree): -364.97177
Enthalpy at 298.15 K (Hartree): -364.970825
Free energy at 298.15 K (Hartree): -365.012081
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1724.160043634
Atomization energy at 298.15 K (kcal/mol): -1736.069536945
Atomization enthalpy at 298.15 K (kcal/mol): -1746.738444963
Atomization free energy at 298.15 K (kcal/mol): -1597.357417477