Molecule SMILES: OC1CN2CC(=O)C12
Rotational constants A, B, C (GHz): 3.15742, 2.25117, 1.61047
Dipole moment mu (Debye): 1.8324
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 800.3211
Zero-point vibrational energy (Hartree): 0.118375
Internal energy at 0 K (Hartree): -399.757895
Internal energy at 298.15 K (Hartree): -399.750834
Enthalpy at 298.15 K (Hartree): -399.74989
Free energy at 298.15 K (Hartree): -399.789562
Heat capacity at 298.15 K (cal/mol K): 26.402
Atomization energy at 0 K (kcal/mol): -1448.9841694451
Atomization energy at 298.15 K (kcal/mol): -1457.8847571011
Atomization enthalpy at 298.15 K (kcal/mol): -1466.182308608
Atomization free energy at 298.15 K (kcal/mol): -1348.220029243