Molecule SMILES: CCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.55674, 2.00388, 1.42916
Dipole moment mu (Debye): 4.1356
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 941.1157
Zero-point vibrational energy (Hartree): 0.141455
Internal energy at 0 K (Hartree): -363.862382
Internal energy at 298.15 K (Hartree): -363.854024
Enthalpy at 298.15 K (Hartree): -363.85308
Free energy at 298.15 K (Hartree): -363.895528
Heat capacity at 298.15 K (cal/mol K): 29.789
Atomization energy at 0 K (kcal/mol): -1650.8839351771
Atomization energy at 298.15 K (kcal/mol): -1660.748376657
Atomization enthalpy at 298.15 K (kcal/mol): -1670.231920174
Atomization free energy at 298.15 K (kcal/mol): -1537.9329426861