Molecule SMILES: CC1CC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.43958, 1.55854, 1.06454
Dipole moment mu (Debye): 3.8042
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1162.1146
Zero-point vibrational energy (Hartree): 0.172962
Internal energy at 0 K (Hartree): -403.187922
Internal energy at 298.15 K (Hartree): -403.179671
Enthalpy at 298.15 K (Hartree): -403.178727
Free energy at 298.15 K (Hartree): -403.220615
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1950.9725441751
Atomization energy at 298.15 K (kcal/mol): -1963.570414859
Atomization enthalpy at 298.15 K (kcal/mol): -1974.832318882
Atomization free energy at 298.15 K (kcal/mol): -1815.2392099301