Molecule SMILES: CCCN1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.85455, 1.04228, 0.90534
Dipole moment mu (Debye): 2.309
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1384.0117
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -403.119974
Internal energy at 298.15 K (Hartree): -403.110942
Enthalpy at 298.15 K (Hartree): -403.109998
Free energy at 298.15 K (Hartree): -403.154802
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1908.3345626431
Atomization energy at 298.15 K (kcal/mol): -1920.4423487981
Atomization enthalpy at 298.15 K (kcal/mol): -1931.704252821
Atomization free energy at 298.15 K (kcal/mol): -1773.9409601131