Molecule SMILES: CC(C)C1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.42434, 1.33581, 1.12149
Dipole moment mu (Debye): 1.9003
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1224.4232
Zero-point vibrational energy (Hartree): 0.193511
Internal energy at 0 K (Hartree): -404.301054
Internal energy at 298.15 K (Hartree): -404.291505
Enthalpy at 298.15 K (Hartree): -404.290561
Free energy at 298.15 K (Hartree): -404.33526
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -2021.6212724491
Atomization energy at 298.15 K (kcal/mol): -2035.1817419391
Atomization enthalpy at 298.15 K (kcal/mol): -2047.629637972
Atomization free energy at 298.15 K (kcal/mol): -1873.4663975491