Molecule SMILES: CN1CC(=O)CC1CO
Rotational constants A, B, C (GHz): 2.40908, 1.32001, 0.98373
Dipole moment mu (Debye): 3.0937
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1242.8911
Zero-point vibrational energy (Hartree): 0.170625
Internal energy at 0 K (Hartree): -440.300405
Internal energy at 298.15 K (Hartree): -440.291383
Enthalpy at 298.15 K (Hartree): -440.290439
Free energy at 298.15 K (Hartree): -440.334362
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1884.8807862591
Atomization energy at 298.15 K (kcal/mol): -1896.994219995
Atomization enthalpy at 298.15 K (kcal/mol): -1908.256124018
Atomization free energy at 298.15 K (kcal/mol): -1749.684599718