Molecule SMILES: CC1CC(C1)C(O)C#N
Rotational constants A, B, C (GHz): 3.31229, 0.93794, 0.78298
Dipole moment mu (Debye): 3.6199
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1475.786
Zero-point vibrational energy (Hartree): 0.169944
Internal energy at 0 K (Hartree): -403.151229
Internal energy at 298.15 K (Hartree): -403.141572
Enthalpy at 298.15 K (Hartree): -403.140628
Free energy at 298.15 K (Hartree): -403.186199
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1927.9473564381
Atomization energy at 298.15 K (kcal/mol): -1939.6629494681
Atomization enthalpy at 298.15 K (kcal/mol): -1950.924853491
Atomization free energy at 298.15 K (kcal/mol): -1793.6428601861