Molecule SMILES: O=CC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.29607, 1.70505, 1.22033
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1002.0167
Zero-point vibrational energy (Hartree): 0.099106
Internal energy at 0 K (Hartree): -436.655335
Internal energy at 298.15 K (Hartree): -436.647413
Enthalpy at 298.15 K (Hartree): -436.646469
Free energy at 298.15 K (Hartree): -436.688304
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1481.1214153711
Atomization energy at 298.15 K (kcal/mol): -1488.593792543
Atomization enthalpy at 298.15 K (kcal/mol): -1496.297720536
Atomization free energy at 298.15 K (kcal/mol): -1385.4181352541