Molecule SMILES: CC1CN(C=O)C2CC12
Rotational constants A, B, C (GHz): 2.98155, 1.25547, 0.9739
Dipole moment mu (Debye): 4.1716
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1244.2616
Zero-point vibrational energy (Hartree): 0.172168
Internal energy at 0 K (Hartree): -403.174453
Internal energy at 298.15 K (Hartree): -403.165985
Enthalpy at 298.15 K (Hartree): -403.165041
Free energy at 298.15 K (Hartree): -403.207905
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1942.5206254541
Atomization energy at 298.15 K (kcal/mol): -1954.982326685
Atomization enthalpy at 298.15 K (kcal/mol): -1966.244230708
Atomization free energy at 298.15 K (kcal/mol): -1807.26357054