Molecule SMILES: CC(=O)C1(CC1)N2CC2
Rotational constants A, B, C (GHz): 2.51781, 1.48036, 1.0828
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1169.0102
Zero-point vibrational energy (Hartree): 0.169008
Internal energy at 0 K (Hartree): -403.121928
Internal energy at 298.15 K (Hartree): -403.112739
Enthalpy at 298.15 K (Hartree): -403.111794
Free energy at 298.15 K (Hartree): -403.156145
Heat capacity at 298.15 K (cal/mol K): 34.597
Atomization energy at 0 K (kcal/mol): -1909.5607152291
Atomization energy at 298.15 K (kcal/mol): -1921.569982471
Atomization enthalpy at 298.15 K (kcal/mol): -1932.831258985
Atomization free energy at 298.15 K (kcal/mol): -1774.7837047