Molecule SMILES: CC(=O)C1OCC11CN1
Rotational constants A, B, C (GHz): 2.48552, 1.49593, 1.09699
Dipole moment mu (Debye): 1.199
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1132.7489
Zero-point vibrational energy (Hartree): 0.145848
Internal energy at 0 K (Hartree): -439.051193
Internal energy at 298.15 K (Hartree): -439.042218
Enthalpy at 298.15 K (Hartree): -439.041274
Free energy at 298.15 K (Hartree): -439.085872
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1728.8406332651
Atomization energy at 298.15 K (kcal/mol): -1739.206454436
Atomization enthalpy at 298.15 K (kcal/mol): -1749.282366449
Atomization free energy at 298.15 K (kcal/mol): -1607.468469994