Molecule SMILES: CC1C2OC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.55708, 1.45619, 1.31433
Dipole moment mu (Debye): 2.3848
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1031.6744
Zero-point vibrational energy (Hartree): 0.122237
Internal energy at 0 K (Hartree): -437.85037
Internal energy at 298.15 K (Hartree): -437.841791
Enthalpy at 298.15 K (Hartree): -437.840847
Free energy at 298.15 K (Hartree): -437.883336
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1603.1650132721
Atomization energy at 298.15 K (kcal/mol): -1612.002222519
Atomization enthalpy at 298.15 K (kcal/mol): -1620.892142522
Atomization free energy at 298.15 K (kcal/mol): -1494.088888856