Molecule SMILES: CC1(CN1)C1OCC1O
Rotational constants A, B, C (GHz): 2.50125, 1.4691, 1.26488
Dipole moment mu (Debye): 2.0388
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1102.5578
Zero-point vibrational energy (Hartree): 0.171226
Internal energy at 0 K (Hartree): -440.238933
Internal energy at 298.15 K (Hartree): -440.230182
Enthalpy at 298.15 K (Hartree): -440.229238
Free energy at 298.15 K (Hartree): -440.27251
Heat capacity at 298.15 K (cal/mol K): 33.366
Atomization energy at 0 K (kcal/mol): -1846.306553011
Atomization energy at 298.15 K (kcal/mol): -1858.5900416861
Atomization enthalpy at 298.15 K (kcal/mol): -1869.851945709
Atomization free energy at 298.15 K (kcal/mol): -1710.87191305