Molecule SMILES: CC(CO)(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.19442, 1.3876, 1.07274
Dipole moment mu (Debye): 3.6293
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1205.9842
Zero-point vibrational energy (Hartree): 0.167582
Internal energy at 0 K (Hartree): -440.248424
Internal energy at 298.15 K (Hartree): -440.238208
Enthalpy at 298.15 K (Hartree): -440.237264
Free energy at 298.15 K (Hartree): -440.283815
Heat capacity at 298.15 K (cal/mol K): 36.748
Atomization energy at 0 K (kcal/mol): -1852.2622409301
Atomization energy at 298.15 K (kcal/mol): -1863.62642892
Atomization enthalpy at 298.15 K (kcal/mol): -1874.888332943
Atomization free energy at 298.15 K (kcal/mol): -1717.965902295