Molecule SMILES: CCC1OCC1(C)C#N
Rotational constants A, B, C (GHz): 2.5656, 1.09194, 1.0246
Dipole moment mu (Debye): 3.1318
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1309.6443
Zero-point vibrational energy (Hartree): 0.169667
Internal energy at 0 K (Hartree): -403.15372
Internal energy at 298.15 K (Hartree): -403.143989
Enthalpy at 298.15 K (Hartree): -403.143045
Free energy at 298.15 K (Hartree): -403.188485
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -1929.5104813571
Atomization energy at 298.15 K (kcal/mol): -1941.179638721
Atomization enthalpy at 298.15 K (kcal/mol): -1952.441542744
Atomization free energy at 298.15 K (kcal/mol): -1795.07734576