Molecule SMILES: CC1N2C(CO)CC12C
Rotational constants A, B, C (GHz): 2.63145, 1.2262, 1.05789
Dipole moment mu (Debye): 2.8831
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1266.3402
Zero-point vibrational energy (Hartree): 0.193358
Internal energy at 0 K (Hartree): -404.30287
Internal energy at 298.15 K (Hartree): -404.293159
Enthalpy at 298.15 K (Hartree): -404.292214
Free energy at 298.15 K (Hartree): -404.337156
Heat capacity at 298.15 K (cal/mol K): 36.805
Atomization energy at 0 K (kcal/mol): -2022.760828793
Atomization energy at 298.15 K (kcal/mol): -2036.2196418251
Atomization enthalpy at 298.15 K (kcal/mol): -2048.666910349
Atomization free energy at 298.15 K (kcal/mol): -1874.656154613