Molecule SMILES: CCC1(O)CC2C1N2C
Rotational constants A, B, C (GHz): 3.33311, 1.17991, 1.06683
Dipole moment mu (Debye): 2.332
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1249.9369
Zero-point vibrational energy (Hartree): 0.192685
Internal energy at 0 K (Hartree): -404.300643
Internal energy at 298.15 K (Hartree): -404.291092
Enthalpy at 298.15 K (Hartree): -404.290148
Free energy at 298.15 K (Hartree): -404.334344
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -2021.36336625
Atomization energy at 298.15 K (kcal/mol): -2034.922580722
Atomization enthalpy at 298.15 K (kcal/mol): -2047.370476755
Atomization free energy at 298.15 K (kcal/mol): -1872.891599305