Molecule SMILES: CC(=O)CC1CN2CC12
Rotational constants A, B, C (GHz): 4.2187, 0.90963, 0.82732
Dipole moment mu (Debye): 3.6399
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1434.8396
Zero-point vibrational energy (Hartree): 0.169706
Internal energy at 0 K (Hartree): -403.121384
Internal energy at 298.15 K (Hartree): -403.112247
Enthalpy at 298.15 K (Hartree): -403.111303
Free energy at 298.15 K (Hartree): -403.156695
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1909.219350333
Atomization energy at 298.15 K (kcal/mol): -1921.2612480431
Atomization enthalpy at 298.15 K (kcal/mol): -1932.523152066
Atomization free energy at 298.15 K (kcal/mol): -1775.1288346501