Molecule SMILES: CCC1(C)CC(O1)C#N
Rotational constants A, B, C (GHz): 3.67926, 0.95313, 0.92609
Dipole moment mu (Debye): 4.4842
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1362.9413
Zero-point vibrational energy (Hartree): 0.169404
Internal energy at 0 K (Hartree): -403.156925
Internal energy at 298.15 K (Hartree): -403.147295
Enthalpy at 298.15 K (Hartree): -403.146351
Free energy at 298.15 K (Hartree): -403.191859
Heat capacity at 298.15 K (cal/mol K): 35.31
Atomization energy at 0 K (kcal/mol): -1931.5216477021
Atomization energy at 298.15 K (kcal/mol): -1943.2541834751
Atomization enthalpy at 298.15 K (kcal/mol): -1954.516087498
Atomization free energy at 298.15 K (kcal/mol): -1797.1945611261