Molecule SMILES: CCC1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.58829, 1.86684, 1.19538
Dipole moment mu (Debye): 3.667
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1049.8974
Zero-point vibrational energy (Hartree): 0.165038
Internal energy at 0 K (Hartree): -365.098119
Internal energy at 298.15 K (Hartree): -365.089301
Enthalpy at 298.15 K (Hartree): -365.088357
Free energy at 298.15 K (Hartree): -365.13156
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1798.4684043961
Atomization energy at 298.15 K (kcal/mol): -1809.821297224
Atomization enthalpy at 298.15 K (kcal/mol): -1820.490832751
Atomization free energy at 298.15 K (kcal/mol): -1672.331565288