Molecule SMILES: CC(=O)N1CCC1(C)C
Rotational constants A, B, C (GHz): 2.36349, 1.40484, 1.11026
Dipole moment mu (Debye): 3.5976
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1227.2397
Zero-point vibrational energy (Hartree): 0.191955
Internal energy at 0 K (Hartree): -404.385648
Internal energy at 298.15 K (Hartree): -404.375186
Enthalpy at 298.15 K (Hartree): -404.374242
Free energy at 298.15 K (Hartree): -404.421538
Heat capacity at 298.15 K (cal/mol K): 37.711
Atomization energy at 0 K (kcal/mol): -2074.704768795
Atomization energy at 298.15 K (kcal/mol): -2087.692322568
Atomization enthalpy at 298.15 K (kcal/mol): -2100.140218601
Atomization free energy at 298.15 K (kcal/mol): -1927.606619051