Molecule SMILES: CCC1(CC#N)CCO1
Rotational constants A, B, C (GHz): 2.13876, 1.37898, 1.02158
Dipole moment mu (Debye): 5.1993
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1245.8475
Zero-point vibrational energy (Hartree): 0.16999
Internal energy at 0 K (Hartree): -403.154188
Internal energy at 298.15 K (Hartree): -403.144641
Enthalpy at 298.15 K (Hartree): -403.143697
Free energy at 298.15 K (Hartree): -403.189251
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1929.804155569
Atomization energy at 298.15 K (kcal/mol): -1941.588774589
Atomization enthalpy at 298.15 K (kcal/mol): -1952.850678612
Atomization free energy at 298.15 K (kcal/mol): -1795.5580176541