Molecule SMILES: CC(C)(C)C1CNC1=O
Rotational constants A, B, C (GHz): 2.41863, 1.36076, 1.10212
Dipole moment mu (Debye): 3.387
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1218.1402
Zero-point vibrational energy (Hartree): 0.192718
Internal energy at 0 K (Hartree): -404.384056
Internal energy at 298.15 K (Hartree): -404.374028
Enthalpy at 298.15 K (Hartree): -404.373084
Free energy at 298.15 K (Hartree): -404.418493
Heat capacity at 298.15 K (cal/mol K): 37.815
Atomization energy at 0 K (kcal/mol): -2073.7057744671
Atomization energy at 298.15 K (kcal/mol): -2086.9656671461
Atomization enthalpy at 298.15 K (kcal/mol): -2099.413563179
Atomization free energy at 298.15 K (kcal/mol): -1925.6958541461