Molecule SMILES: CC(C)C1(CCO1)C#N
Rotational constants A, B, C (GHz): 1.91877, 1.73163, 1.14156
Dipole moment mu (Debye): 4.1328
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1161.0491
Zero-point vibrational energy (Hartree): 0.169574
Internal energy at 0 K (Hartree): -403.150017
Internal energy at 298.15 K (Hartree): -403.140356
Enthalpy at 298.15 K (Hartree): -403.139411
Free energy at 298.15 K (Hartree): -403.184687
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1927.1868155301
Atomization energy at 298.15 K (kcal/mol): -1938.8998985241
Atomization enthalpy at 298.15 K (kcal/mol): -1950.161175038
Atomization free energy at 298.15 K (kcal/mol): -1792.6940665781