Molecule SMILES: CC(=O)C1CN2CC12
Rotational constants A, B, C (GHz): 4.07909, 1.56133, 1.47698
Dipole moment mu (Debye): 2.6246
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 922.0974
Zero-point vibrational energy (Hartree): 0.141706
Internal energy at 0 K (Hartree): -363.832194
Internal energy at 298.15 K (Hartree): -363.824454
Enthalpy at 298.15 K (Hartree): -363.82351
Free energy at 298.15 K (Hartree): -363.864991
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1631.9406934851
Atomization energy at 298.15 K (kcal/mol): -1642.192935527
Atomization enthalpy at 298.15 K (kcal/mol): -1651.676479044
Atomization free energy at 298.15 K (kcal/mol): -1518.770700353