Molecule SMILES: CC1(CCO)CC1C#N
Rotational constants A, B, C (GHz): 4.35298, 0.74947, 0.71948
Dipole moment mu (Debye): 4.7365
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1593.2743
Zero-point vibrational energy (Hartree): 0.169457
Internal energy at 0 K (Hartree): -403.152333
Internal energy at 298.15 K (Hartree): -403.142226
Enthalpy at 298.15 K (Hartree): -403.141281
Free energy at 298.15 K (Hartree): -403.187699
Heat capacity at 298.15 K (cal/mol K): 36.432
Atomization energy at 0 K (kcal/mol): -1928.6401263741
Atomization energy at 298.15 K (kcal/mol): -1940.073340354
Atomization enthalpy at 298.15 K (kcal/mol): -1951.334616868
Atomization free energy at 298.15 K (kcal/mol): -1794.584123686