Molecule SMILES: CCC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.57667, 1.8974, 1.36042
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 958.8784
Zero-point vibrational energy (Hartree): 0.141898
Internal energy at 0 K (Hartree): -363.857771
Internal energy at 298.15 K (Hartree): -363.849517
Enthalpy at 298.15 K (Hartree): -363.848573
Free energy at 298.15 K (Hartree): -363.890665
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1647.9904911781
Atomization energy at 298.15 K (kcal/mol): -1657.920193594
Atomization enthalpy at 298.15 K (kcal/mol): -1667.403737111
Atomization free energy at 298.15 K (kcal/mol): -1534.8813664191