Molecule SMILES: CC(C=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.53697, 1.11474, 0.95768
Dipole moment mu (Debye): 3.2142
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1304.9699
Zero-point vibrational energy (Hartree): 0.144926
Internal energy at 0 K (Hartree): -439.091919
Internal energy at 298.15 K (Hartree): -439.082105
Enthalpy at 298.15 K (Hartree): -439.08116
Free energy at 298.15 K (Hartree): -439.129542
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1754.3965647991
Atomization energy at 298.15 K (kcal/mol): -1764.235905919
Atomization enthalpy at 298.15 K (kcal/mol): -1774.311190423
Atomization free energy at 298.15 K (kcal/mol): -1634.871788024