Molecule SMILES: CCC1N2CCC2C1=O
Rotational constants A, B, C (GHz): 2.37615, 1.48407, 1.06222
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1196.4878
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -403.121961
Internal energy at 298.15 K (Hartree): -403.113182
Enthalpy at 298.15 K (Hartree): -403.112238
Free energy at 298.15 K (Hartree): -403.156149
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1909.581423026
Atomization energy at 298.15 K (kcal/mol): -1921.8479689581
Atomization enthalpy at 298.15 K (kcal/mol): -1933.109872981
Atomization free energy at 298.15 K (kcal/mol): -1774.7862147361