Molecule SMILES: CC(=O)NC1CC2CC12
Rotational constants A, B, C (GHz): 4.08808, 0.90133, 0.83161
Dipole moment mu (Debye): 3.4225
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1450.3728
Zero-point vibrational energy (Hartree): 0.17077
Internal energy at 0 K (Hartree): -403.156873
Internal energy at 298.15 K (Hartree): -403.147615
Enthalpy at 298.15 K (Hartree): -403.146671
Free energy at 298.15 K (Hartree): -403.193496
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1931.489017234
Atomization energy at 298.15 K (kcal/mol): -1943.454986355
Atomization enthalpy at 298.15 K (kcal/mol): -1954.716890378
Atomization free energy at 298.15 K (kcal/mol): -1798.221793359