Molecule SMILES: CC1(C)CN2CC(=O)C12
Rotational constants A, B, C (GHz): 2.6554, 1.48168, 1.19611
Dipole moment mu (Debye): 2.0559
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1116.799
Zero-point vibrational energy (Hartree): 0.169515
Internal energy at 0 K (Hartree): -403.125899
Internal energy at 298.15 K (Hartree): -403.117141
Enthalpy at 298.15 K (Hartree): -403.116197
Free energy at 298.15 K (Hartree): -403.159253
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1912.052553468
Atomization energy at 298.15 K (kcal/mol): -1924.3322770891
Atomization enthalpy at 298.15 K (kcal/mol): -1935.594181112
Atomization free energy at 298.15 K (kcal/mol): -1776.734002672