Molecule SMILES: CCC1(C)OCC1C#N
Rotational constants A, B, C (GHz): 2.23216, 1.3016, 1.10292
Dipole moment mu (Debye): 2.8315
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1225.7782
Zero-point vibrational energy (Hartree): 0.169491
Internal energy at 0 K (Hartree): -403.157471
Internal energy at 298.15 K (Hartree): -403.147775
Enthalpy at 298.15 K (Hartree): -403.146831
Free energy at 298.15 K (Hartree): -403.192162
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1931.8642676161
Atomization energy at 298.15 K (kcal/mol): -1943.5553877951
Atomization enthalpy at 298.15 K (kcal/mol): -1954.817291818
Atomization free energy at 298.15 K (kcal/mol): -1797.384696353