Molecule SMILES: CC1C2(O)COC12C#N
Rotational constants A, B, C (GHz): 2.15691, 1.46325, 1.31093
Dipole moment mu (Debye): 5.4316
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1071.4203
Zero-point vibrational energy (Hartree): 0.12235
Internal energy at 0 K (Hartree): -437.847624
Internal energy at 298.15 K (Hartree): -437.838767
Enthalpy at 298.15 K (Hartree): -437.837823
Free energy at 298.15 K (Hartree): -437.88111
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1601.4418735581
Atomization energy at 298.15 K (kcal/mol): -1610.104635303
Atomization enthalpy at 298.15 K (kcal/mol): -1618.994555306
Atomization free energy at 298.15 K (kcal/mol): -1492.692053822