Molecule SMILES: CC1OC(C=O)C11CN1
Rotational constants A, B, C (GHz): 2.14958, 1.56587, 1.21705
Dipole moment mu (Debye): 3.1945
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1100.8363
Zero-point vibrational energy (Hartree): 0.145583
Internal energy at 0 K (Hartree): -439.041704
Internal energy at 298.15 K (Hartree): -439.032834
Enthalpy at 298.15 K (Hartree): -439.03189
Free energy at 298.15 K (Hartree): -439.075857
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1722.8862003641
Atomization energy at 298.15 K (kcal/mol): -1733.31790998
Atomization enthalpy at 298.15 K (kcal/mol): -1743.393821993
Atomization free energy at 298.15 K (kcal/mol): -1601.183967359