Molecule SMILES: CC1(CC(=O)O1)C1CN1
Rotational constants A, B, C (GHz): 2.65656, 1.3933, 1.13074
Dipole moment mu (Debye): 3.1886
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1123.5219
Zero-point vibrational energy (Hartree): 0.147266
Internal energy at 0 K (Hartree): -439.091364
Internal energy at 298.15 K (Hartree): -439.082942
Enthalpy at 298.15 K (Hartree): -439.081998
Free energy at 298.15 K (Hartree): -439.124622
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1754.0482973041
Atomization energy at 298.15 K (kcal/mol): -1764.7611309521
Atomization enthalpy at 298.15 K (kcal/mol): -1774.8370429651
Atomization free energy at 298.15 K (kcal/mol): -1631.784443744