Molecule SMILES: CC(O)C(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.74192, 1.55987, 1.0059
Dipole moment mu (Debye): 3.9053
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1258.2362
Zero-point vibrational energy (Hartree): 0.168182
Internal energy at 0 K (Hartree): -440.255962
Internal energy at 298.15 K (Hartree): -440.246028
Enthalpy at 298.15 K (Hartree): -440.245084
Free energy at 298.15 K (Hartree): -440.291394
Heat capacity at 298.15 K (cal/mol K): 35.826
Atomization energy at 0 K (kcal/mol): -1856.9924037721
Atomization energy at 298.15 K (kcal/mol): -1868.5335493
Atomization enthalpy at 298.15 K (kcal/mol): -1879.795453323
Atomization free energy at 298.15 K (kcal/mol): -1722.721793006