Molecule SMILES: COCC(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.76094, 1.47281, 0.93281
Dipole moment mu (Debye): 3.6964
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1314.6515
Zero-point vibrational energy (Hartree): 0.167992
Internal energy at 0 K (Hartree): -440.238365
Internal energy at 298.15 K (Hartree): -440.228238
Enthalpy at 298.15 K (Hartree): -440.227293
Free energy at 298.15 K (Hartree): -440.274643
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -1845.9501278991
Atomization energy at 298.15 K (kcal/mol): -1857.37016419
Atomization enthalpy at 298.15 K (kcal/mol): -1868.631440704
Atomization free energy at 298.15 K (kcal/mol): -1712.210389747