Molecule SMILES: CN1CC(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.33764, 1.65375, 1.12984
Dipole moment mu (Debye): 2.6967
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1098.1167
Zero-point vibrational energy (Hartree): 0.148375
Internal energy at 0 K (Hartree): -476.265228
Internal energy at 298.15 K (Hartree): -476.256496
Enthalpy at 298.15 K (Hartree): -476.255552
Free energy at 298.15 K (Hartree): -476.298521
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1726.473669317
Atomization energy at 298.15 K (kcal/mol): -1736.991347666
Atomization enthalpy at 298.15 K (kcal/mol): -1747.0672596791
Atomization free energy at 298.15 K (kcal/mol): -1603.9757549