Molecule SMILES: CC1(CCOCC1)C#N
Rotational constants A, B, C (GHz): 2.31124, 1.39598, 1.30475
Dipole moment mu (Debye): 3.2456
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1117.6988
Zero-point vibrational energy (Hartree): 0.172371
Internal energy at 0 K (Hartree): -403.180279
Internal energy at 298.15 K (Hartree): -403.171699
Enthalpy at 298.15 K (Hartree): -403.170755
Free energy at 298.15 K (Hartree): -403.213048
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1946.1764928881
Atomization energy at 298.15 K (kcal/mol): -1958.567913111
Atomization enthalpy at 298.15 K (kcal/mol): -1969.829817134
Atomization free energy at 298.15 K (kcal/mol): -1810.490849327