Molecule SMILES: CC(C)(C1CC1)NC=O
Rotational constants A, B, C (GHz): 3.17524, 1.04058, 0.97008
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1331.4771
Zero-point vibrational energy (Hartree): 0.192931
Internal energy at 0 K (Hartree): -404.367599
Internal energy at 298.15 K (Hartree): -404.357575
Enthalpy at 298.15 K (Hartree): -404.356631
Free energy at 298.15 K (Hartree): -404.402229
Heat capacity at 298.15 K (cal/mol K): 37.895
Atomization energy at 0 K (kcal/mol): -2063.378858854
Atomization energy at 298.15 K (kcal/mol): -2076.641261569
Atomization enthalpy at 298.15 K (kcal/mol): -2089.089157602
Atomization free energy at 298.15 K (kcal/mol): -1915.49004777