Molecule SMILES: CC1CC1(CCO)C#N
Rotational constants A, B, C (GHz): 1.92238, 1.16446, 0.83886
Dipole moment mu (Debye): 3.4629
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1434.9223
Zero-point vibrational energy (Hartree): 0.169535
Internal energy at 0 K (Hartree): -403.151559
Internal energy at 298.15 K (Hartree): -403.141372
Enthalpy at 298.15 K (Hartree): -403.140428
Free energy at 298.15 K (Hartree): -403.187089
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1928.1544344081
Atomization energy at 298.15 K (kcal/mol): -1939.5374476681
Atomization enthalpy at 298.15 K (kcal/mol): -1950.799351691
Atomization free energy at 298.15 K (kcal/mol): -1794.2013431961