Molecule SMILES: CCC1COC1C#N
Rotational constants A, B, C (GHz): 2.94508, 1.6192, 1.15897
Dipole moment mu (Debye): 4.3246
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1045.16
Zero-point vibrational energy (Hartree): 0.141871
Internal energy at 0 K (Hartree): -363.856493
Internal energy at 298.15 K (Hartree): -363.848164
Enthalpy at 298.15 K (Hartree): -363.84722
Free energy at 298.15 K (Hartree): -363.890151
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1647.1885346761
Atomization energy at 298.15 K (kcal/mol): -1657.071173917
Atomization enthalpy at 298.15 K (kcal/mol): -1666.554717434
Atomization free energy at 298.15 K (kcal/mol): -1534.558826793