Molecule SMILES: O=C1CCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.57942, 0.99681, 0.84837
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1273.9211
Zero-point vibrational energy (Hartree): 0.125728
Internal energy at 0 K (Hartree): -437.942464
Internal energy at 298.15 K (Hartree): -437.934451
Enthalpy at 298.15 K (Hartree): -437.933506
Free energy at 298.15 K (Hartree): -437.975605
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1660.954827118
Atomization energy at 298.15 K (kcal/mol): -1670.1472064591
Atomization enthalpy at 298.15 K (kcal/mol): -1679.036498953
Atomization free energy at 298.15 K (kcal/mol): -1551.9885167771