Molecule SMILES: CCC1(CC)NC1C=O
Rotational constants A, B, C (GHz): 2.49292, 1.03238, 0.85714
Dipole moment mu (Debye): 3.4233
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1451.9932
Zero-point vibrational energy (Hartree): 0.192204
Internal energy at 0 K (Hartree): -404.340167
Internal energy at 298.15 K (Hartree): -404.329824
Enthalpy at 298.15 K (Hartree): -404.32888
Free energy at 298.15 K (Hartree): -404.375822
Heat capacity at 298.15 K (cal/mol K): 37.692
Atomization energy at 0 K (kcal/mol): -2046.165031966
Atomization energy at 298.15 K (kcal/mol): -2059.22725931
Atomization enthalpy at 298.15 K (kcal/mol): -2071.675155343
Atomization free energy at 298.15 K (kcal/mol): -1898.9194176071