Molecule SMILES: CC(C)C1NCC1=O
Rotational constants A, B, C (GHz): 3.09589, 1.67046, 1.15275
Dipole moment mu (Debye): 2.4038
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1061.8015
Zero-point vibrational energy (Hartree): 0.164264
Internal energy at 0 K (Hartree): -365.064134
Internal energy at 298.15 K (Hartree): -365.055448
Enthalpy at 298.15 K (Hartree): -365.054504
Free energy at 298.15 K (Hartree): -365.097339
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1777.142511031
Atomization energy at 298.15 K (kcal/mol): -1788.5782350471
Atomization enthalpy at 298.15 K (kcal/mol): -1799.247770574
Atomization free energy at 298.15 K (kcal/mol): -1650.857579799