Molecule SMILES: CCC1CC1CNC=O
Rotational constants A, B, C (GHz): 4.38655, 0.63019, 0.58817
Dipole moment mu (Debye): 3.822
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1935.4507
Zero-point vibrational energy (Hartree): 0.193699
Internal energy at 0 K (Hartree): -404.367362
Internal energy at 298.15 K (Hartree): -404.357012
Enthalpy at 298.15 K (Hartree): -404.356067
Free energy at 298.15 K (Hartree): -404.404441
Heat capacity at 298.15 K (cal/mol K): 36.748
Atomization energy at 0 K (kcal/mol): -2063.2301392211
Atomization energy at 298.15 K (kcal/mol): -2076.2879740021
Atomization enthalpy at 298.15 K (kcal/mol): -2088.735242526
Atomization free energy at 298.15 K (kcal/mol): -1916.8780976781