Molecule SMILES: CCC1(NC1C)C=O
Rotational constants A, B, C (GHz): 2.18428, 1.99551, 1.2494
Dipole moment mu (Debye): 2.2389
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1048.5825
Zero-point vibrational energy (Hartree): 0.163787
Internal energy at 0 K (Hartree): -365.06151
Internal energy at 298.15 K (Hartree): -365.052418
Enthalpy at 298.15 K (Hartree): -365.051474
Free energy at 298.15 K (Hartree): -365.095163
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1775.495927415
Atomization energy at 298.15 K (kcal/mol): -1786.676882777
Atomization enthalpy at 298.15 K (kcal/mol): -1797.346418304
Atomization free energy at 298.15 K (kcal/mol): -1649.492120215