Molecule SMILES: CN1CC(=O)C(C)(O)C1
Rotational constants A, B, C (GHz): 2.52869, 1.38006, 1.11079
Dipole moment mu (Debye): 1.978
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1187.117
Zero-point vibrational energy (Hartree): 0.168962
Internal energy at 0 K (Hartree): -440.300661
Internal energy at 298.15 K (Hartree): -440.291171
Enthalpy at 298.15 K (Hartree): -440.290227
Free energy at 298.15 K (Hartree): -440.3347
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1885.041428563
Atomization energy at 298.15 K (kcal/mol): -1896.861188087
Atomization enthalpy at 298.15 K (kcal/mol): -1908.12309211
Atomization free energy at 298.15 K (kcal/mol): -1749.89669776