Molecule SMILES: OC12CC3(C#N)C1OC23
Rotational constants A, B, C (GHz): 3.98134, 1.33972, 1.13408
Dipole moment mu (Debye): 4.815
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1020.351
Zero-point vibrational energy (Hartree): 0.099872
Internal energy at 0 K (Hartree): -436.597152
Internal energy at 298.15 K (Hartree): -436.589836
Enthalpy at 298.15 K (Hartree): -436.588892
Free energy at 298.15 K (Hartree): -436.628806
Heat capacity at 298.15 K (cal/mol K): 28.109
Atomization energy at 0 K (kcal/mol): -1444.611059224
Atomization energy at 298.15 K (kcal/mol): -1452.46370685
Atomization enthalpy at 298.15 K (kcal/mol): -1460.167634843
Atomization free energy at 298.15 K (kcal/mol): -1348.082604772