Molecule SMILES: CCC1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.27747, 0.9372, 0.88702
Dipole moment mu (Debye): 4.3983
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1409.9359
Zero-point vibrational energy (Hartree): 0.171474
Internal energy at 0 K (Hartree): -403.172811
Internal energy at 298.15 K (Hartree): -403.163585
Enthalpy at 298.15 K (Hartree): -403.162641
Free energy at 298.15 K (Hartree): -403.207604
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1941.4902556761
Atomization energy at 298.15 K (kcal/mol): -1953.4763050851
Atomization enthalpy at 298.15 K (kcal/mol): -1964.738209108
Atomization free energy at 298.15 K (kcal/mol): -1807.074690331