Molecule SMILES: CC(=O)N1CC2CC12C
Rotational constants A, B, C (GHz): 2.65482, 1.45068, 1.11485
Dipole moment mu (Debye): 3.4747
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1166.4249
Zero-point vibrational energy (Hartree): 0.169543
Internal energy at 0 K (Hartree): -403.152956
Internal energy at 298.15 K (Hartree): -403.143588
Enthalpy at 298.15 K (Hartree): -403.142644
Free energy at 298.15 K (Hartree): -403.187455
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -1929.031064481
Atomization energy at 298.15 K (kcal/mol): -1940.928007612
Atomization enthalpy at 298.15 K (kcal/mol): -1952.189911635
Atomization free energy at 298.15 K (kcal/mol): -1794.43101149