Molecule SMILES: CC1(C)CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.80724, 1.42472, 1.19669
Dipole moment mu (Debye): 2.251
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1118.7751
Zero-point vibrational energy (Hartree): 0.169317
Internal energy at 0 K (Hartree): -403.109987
Internal energy at 298.15 K (Hartree): -403.10093
Enthalpy at 298.15 K (Hartree): -403.099985
Free energy at 298.15 K (Hartree): -403.143485
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1902.06763026
Atomization energy at 298.15 K (kcal/mol): -1914.1597286901
Atomization enthalpy at 298.15 K (kcal/mol): -1925.421005204
Atomization free energy at 298.15 K (kcal/mol): -1766.83944076