Molecule SMILES: CC(CO)C1NCC1=O
Rotational constants A, B, C (GHz): 3.15698, 0.95158, 0.86018
Dipole moment mu (Debye): 2.7334
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1399.7042
Zero-point vibrational energy (Hartree): 0.169208
Internal energy at 0 K (Hartree): -440.271542
Internal energy at 298.15 K (Hartree): -440.261658
Enthalpy at 298.15 K (Hartree): -440.260714
Free energy at 298.15 K (Hartree): -440.306912
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -1866.7689939921
Atomization energy at 298.15 K (kcal/mol): -1878.34151497
Atomization enthalpy at 298.15 K (kcal/mol): -1889.603418993
Atomization free energy at 298.15 K (kcal/mol): -1732.459477668