Molecule SMILES: CN1CC(C1)(C=O)O
Rotational constants A, B, C (GHz): 4.76775, 1.28762, 1.20642
Dipole moment mu (Debye): 2.5352
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1038.8192
Zero-point vibrational energy (Hartree): 0.140084
Internal energy at 0 K (Hartree): -400.976933
Internal energy at 298.15 K (Hartree): -400.968672
Enthalpy at 298.15 K (Hartree): -400.967728
Free energy at 298.15 K (Hartree): -401.009696
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1586.089865873
Atomization energy at 298.15 K (kcal/mol): -1596.0145482171
Atomization enthalpy at 298.15 K (kcal/mol): -1605.498091734
Atomization free energy at 298.15 K (kcal/mol): -1472.642513763