Molecule SMILES: CC(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.98973, 1.78348, 1.36887
Dipole moment mu (Debye): 4.1574
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 951.0738
Zero-point vibrational energy (Hartree): 0.140342
Internal energy at 0 K (Hartree): -363.86326
Internal energy at 298.15 K (Hartree): -363.854593
Enthalpy at 298.15 K (Hartree): -363.853648
Free energy at 298.15 K (Hartree): -363.896556
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1651.4348880791
Atomization energy at 298.15 K (kcal/mol): -1661.1054292781
Atomization enthalpy at 298.15 K (kcal/mol): -1670.588345286
Atomization free energy at 298.15 K (kcal/mol): -1538.578021938