Molecule SMILES: CC1N2CC2(CO)C1=O
Rotational constants A, B, C (GHz): 2.65968, 1.3517, 1.12314
Dipole moment mu (Debye): 3.2348
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1152.029
Zero-point vibrational energy (Hartree): 0.146299
Internal energy at 0 K (Hartree): -439.054198
Internal energy at 298.15 K (Hartree): -439.045203
Enthalpy at 298.15 K (Hartree): -439.044259
Free energy at 298.15 K (Hartree): -439.088152
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1730.72629781
Atomization energy at 298.15 K (kcal/mol): -1741.0795688011
Atomization enthalpy at 298.15 K (kcal/mol): -1751.155480814
Atomization free energy at 298.15 K (kcal/mol): -1608.899190514