Molecule SMILES: C1CC(C1)OCCC#N
Rotational constants A, B, C (GHz): 6.50513, 0.59035, 0.56169
Dipole moment mu (Debye): 3.929
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1938.2385
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -403.148108
Internal energy at 298.15 K (Hartree): -403.138638
Enthalpy at 298.15 K (Hartree): -403.137694
Free energy at 298.15 K (Hartree): -403.183943
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1925.988900849
Atomization energy at 298.15 K (kcal/mol): -1937.821838062
Atomization enthalpy at 298.15 K (kcal/mol): -1949.083742085
Atomization free energy at 298.15 K (kcal/mol): -1792.227199882