Molecule SMILES: COC1CC(C#N)C1N
Rotational constants A, B, C (GHz): 3.67163, 1.01716, 0.90279
Dipole moment mu (Debye): 3.9022
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1317.6527
Zero-point vibrational energy (Hartree): 0.159316
Internal energy at 0 K (Hartree): -419.194845
Internal energy at 298.15 K (Hartree): -419.185383
Enthalpy at 298.15 K (Hartree): -419.184439
Free energy at 298.15 K (Hartree): -419.229482
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1806.7126176381
Atomization energy at 298.15 K (kcal/mol): -1817.6613946701
Atomization enthalpy at 298.15 K (kcal/mol): -1828.330302688
Atomization free energy at 298.15 K (kcal/mol): -1678.5765348561