Molecule SMILES: OC1CCN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.10409, 1.80385, 1.55123
Dipole moment mu (Debye): 2.1131
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 973.3369
Zero-point vibrational energy (Hartree): 0.148036
Internal energy at 0 K (Hartree): -439.063341
Internal energy at 298.15 K (Hartree): -439.055142
Enthalpy at 298.15 K (Hartree): -439.054198
Free energy at 298.15 K (Hartree): -439.096175
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1736.463612597
Atomization energy at 298.15 K (kcal/mol): -1747.3163807521
Atomization enthalpy at 298.15 K (kcal/mol): -1757.392292765
Atomization free energy at 298.15 K (kcal/mol): -1613.9336952211