Molecule SMILES: CC(O)C1CC2NC2C1
Rotational constants A, B, C (GHz): 2.87975, 1.22403, 1.0727
Dipole moment mu (Debye): 2.3782
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1234.7167
Zero-point vibrational energy (Hartree): 0.195523
Internal energy at 0 K (Hartree): -404.337609
Internal energy at 298.15 K (Hartree): -404.328736
Enthalpy at 298.15 K (Hartree): -404.327792
Free energy at 298.15 K (Hartree): -404.371104
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -2044.5598639441
Atomization energy at 298.15 K (kcal/mol): -2058.544529518
Atomization enthalpy at 298.15 K (kcal/mol): -2070.992425551
Atomization free energy at 298.15 K (kcal/mol): -1895.958830145