Molecule SMILES: CC1(CN1)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.44249, 1.50323, 1.21722
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1107.5987
Zero-point vibrational energy (Hartree): 0.170818
Internal energy at 0 K (Hartree): -440.2384
Internal energy at 298.15 K (Hartree): -440.229671
Enthalpy at 298.15 K (Hartree): -440.228727
Free energy at 298.15 K (Hartree): -440.271535
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1845.9720907141
Atomization energy at 298.15 K (kcal/mol): -1858.2693845871
Atomization enthalpy at 298.15 K (kcal/mol): -1869.53128861
Atomization free energy at 298.15 K (kcal/mol): -1710.260091775