Molecule SMILES: CCC1CC(C)(O1)C#N
Rotational constants A, B, C (GHz): 3.29049, 0.96211, 0.90203
Dipole moment mu (Debye): 4.3392
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1402.7295
Zero-point vibrational energy (Hartree): 0.169087
Internal energy at 0 K (Hartree): -403.159663
Internal energy at 298.15 K (Hartree): -403.149905
Enthalpy at 298.15 K (Hartree): -403.148961
Free energy at 298.15 K (Hartree): -403.194693
Heat capacity at 298.15 K (cal/mol K): 35.514
Atomization energy at 0 K (kcal/mol): -1933.2397673441
Atomization energy at 298.15 K (kcal/mol): -1944.8919819651
Atomization enthalpy at 298.15 K (kcal/mol): -1956.153885988
Atomization free energy at 298.15 K (kcal/mol): -1798.972921632